Gefitinib-d3
カタログ番号 B563487
分子量: 449.926
InChIキー: XGALLCVXEZPNRQ-FIBGUPNXSA-N
注意: 研究専用です。人間または獣医用ではありません。
Patent
US08350029B2
Procedure details
condensing, 4-chloro-7-methoxy-6-(3-morpholino propoxy) quinazoline of the formula VII with 3-chloro-4-fluoroaniline to obtain gefitinib of formula I.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
formula VII
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Identifiers
|
REACTION_CXSMILES
|
Cl[C:2]1[C:11]2[C:6](=[CH:7][C:8]([O:22][CH3:23])=[C:9]([O:12][CH2:13][CH2:14][CH2:15][N:16]3[CH2:21][CH2:20][O:19][CH2:18][CH2:17]3)[CH:10]=2)[N:5]=[CH:4][N:3]=1.[Cl:24][C:25]1[CH:26]=[C:27]([CH:29]=[CH:30][C:31]=1[F:32])[NH2:28]>>[CH3:23][O:22][C:8]1[CH:7]=[C:6]2[N:5]=[CH:4][N:3]=[C:2]([NH:28][C:27]3[CH:29]=[CH:30][C:31]([F:32])=[C:25]([Cl:24])[CH:26]=3)[C:11]2=[CH:10][C:9]=1[O:12][CH2:13][CH2:14][CH2:15][N:16]1[CH2:21][CH2:20][O:19][CH2:18][CH2:17]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
ClC1=NC=NC2=CC(=C(C=C12)OCCCN1CCOCC1)OC
|
[Compound]
|
Name
|
formula VII
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
ClC=1C=C(N)C=CC1F
|
Conditions
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
COC=1C=C2C(=CC1OCCCN3CCOCC3)C(=NC=N2)NC=4C=CC(=C(C4)Cl)F
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
Patent
US08350029B2
Procedure details
condensing, 4-chloro-7-methoxy-6-(3-morpholino propoxy) quinazoline of the formula VII with 3-chloro-4-fluoroaniline to obtain gefitinib of formula I.
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
[Compound]
Name
formula VII
Quantity
0 (± 1) mol
Type
reactant
Reaction Step One
Name
Identifiers
|
REACTION_CXSMILES
|
Cl[C:2]1[C:11]2[C:6](=[CH:7][C:8]([O:22][CH3:23])=[C:9]([O:12][CH2:13][CH2:14][CH2:15][N:16]3[CH2:21][CH2:20][O:19][CH2:18][CH2:17]3)[CH:10]=2)[N:5]=[CH:4][N:3]=1.[Cl:24][C:25]1[CH:26]=[C:27]([CH:29]=[CH:30][C:31]=1[F:32])[NH2:28]>>[CH3:23][O:22][C:8]1[CH:7]=[C:6]2[N:5]=[CH:4][N:3]=[C:2]([NH:28][C:27]3[CH:29]=[CH:30][C:31]([F:32])=[C:25]([Cl:24])[CH:26]=3)[C:11]2=[CH:10][C:9]=1[O:12][CH2:13][CH2:14][CH2:15][N:16]1[CH2:21][CH2:20][O:19][CH2:18][CH2:17]1
|
Inputs
Step One
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
ClC1=NC=NC2=CC(=C(C=C12)OCCCN1CCOCC1)OC
|
[Compound]
|
Name
|
formula VII
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
|
|
Name
|
|
|
Quantity
|
0 (± 1) mol
|
|
Type
|
reactant
|
|
Smiles
|
ClC=1C=C(N)C=CC1F
|
Conditions
Other
|
Conditions are dynamic
|
1
|
|
Details
|
See reaction.notes.procedure_details.
|
Outcomes
Product
|
Name
|
|
|
Type
|
product
|
|
Smiles
|
COC=1C=C2C(=CC1OCCCN3CCOCC3)C(=NC=N2)NC=4C=CC(=C(C4)Cl)F
|
Source
|
Source
|
Open Reaction Database (ORD) |
|
Description
|
The Open Reaction Database (ORD) is an open-access schema and infrastructure for structuring and sharing organic reaction data, including a centralized data repository. The ORD schema supports conventional and emerging technologies, from benchtop reactions to automated high-throughput experiments and flow chemistry. Our vision is that a consistent data representation and infrastructure to support data sharing will enable downstream applications that will greatly improve the state of the art with respect to computer-aided synthesis planning, reaction prediction, and other predictive chemistry tasks. |
