N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide

C34H27ClF2N6O3 — CID 163272238

IUPACN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)ccc(F)c23)c(OC)c1
InChIInChI=1S/C34H27ClF2N6O3/c1-18-7-10-22-21(13-14-38-32(22)42-26-6-4-5-24(35)29(26)37)30(18)43-34(44)23-11-12-25(36)28-31(23)40-17-41-33(28)39-16-19-8-9-20(45-2)15-27(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyZPSZTNANKKEOTN-UHFFFAOYSA-N
MW641.08 g/mol
LogP8.04
Rot. Bonds9

About N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide

N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide (PubChem CID 163272238) has the molecular formula C34H27ClF2N6O3 and a molecular weight of 641.08 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide
PubChem CID163272238
Molecular FormulaC34H27ClF2N6O3
Molecular Weight641.08 g/mol
Exact Mass640.18
IUPAC NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)ccc(F)c23)c(OC)c1
InChIInChI=1S/C34H27ClF2N6O3/c1-18-7-10-22-21(13-14-38-32(22)42-26-6-4-5-24(35)29(26)37)30(18)43-34(44)23-11-12-25(36)28-31(23)40-17-41-33(28)39-16-19-8-9-20(45-2)15-27(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyZPSZTNANKKEOTN-UHFFFAOYSA-N
XLogP8.04
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.08
LogP ≤ 58.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272159
N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
CID 163272171
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-oxo-3H-pyrido[3,4-d]pyrimidine-8-carboxamide
CID 169281132
4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272135
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]pyrrolo[2,1-f][1,2,4]triazine-7-carboxamide
CID 170551376
3-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]propanamide
CID 69048732
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]pyridin-2-amine
CID 55189857
2-amino-N-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]methyl]acetamide
CID 69047706
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide?
The IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide (CID 163272238) is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide?
The canonical SMILES for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)ccc(F)c23)c(OC)c1.
What is the InChIKey of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide?
The InChIKey is ZPSZTNANKKEOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27ClF2N6O3/c1-18-7-10-22-21(13-14-38-32(22)42-26-6-4-5-24(35)29(26)37)30(18)43-34(44)23-11-12-25(36)28-31(23)40-17-41-33(28)39-16-19-8-9-20(45-2)15-27(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41).
What are the key properties of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide?
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide has a molecular weight of 641.08 g/mol, XLogP of 8.04, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide is sourced from PubChem (CID 163272238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).