4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide

C34H27F3N6O3 — CID 163272159

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6c(F)cc(F)cc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H27F3N6O3/c1-18-7-10-23-22(11-12-38-33(23)42-31-26(36)13-20(35)14-27(31)37)29(18)43-34(44)25-6-4-5-24-30(25)40-17-41-32(24)39-16-19-8-9-21(45-2)15-28(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyWVQSJHMTXWURGT-UHFFFAOYSA-N
MW624.62 g/mol
LogP7.53
Rot. Bonds9

About 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272159) has the molecular formula C34H27F3N6O3 and a molecular weight of 624.62 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272159
Molecular FormulaC34H27F3N6O3
Molecular Weight624.62 g/mol
Exact Mass624.21
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6c(F)cc(F)cc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H27F3N6O3/c1-18-7-10-23-22(11-12-38-33(23)42-31-26(36)13-20(35)14-27(31)37)29(18)43-34(44)25-6-4-5-24-30(25)40-17-41-32(24)39-16-19-8-9-21(45-2)15-28(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyWVQSJHMTXWURGT-UHFFFAOYSA-N
XLogP7.53
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
CID 163272171
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-5-fluoroquinazoline-8-carboxamide
CID 163272238
4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxylic acid
CID 67042839
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]-6-methoxyquinazoline-8-carboxamide
CID 167052634
2-[(2,4-dimethoxyphenyl)methylamino]-N-methylpyridine-3-carboxamide
CID 133319491
2-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-8-yl]ethyl formate
CID 174593383
1-N-[(2,4-dimethoxyphenyl)methyl]-5-N-ethyl-5-N-methylisoquinoline-1,5-diamine;ethane
CID 164902212
N-[(2,4-dimethoxyphenyl)methyl]-3-fluoro-4-methoxypyridin-2-amine
CID 155166582
4-[[3-[(4-methoxybenzoyl)amino]-4-methylphenyl]methylamino]quinazoline-8-carboxamide
CID 66763555
N-cyclopropyl-N-[[3-[4-[(2,4-dimethoxyphenyl)methylamino]quinazolin-6-yl]phenyl]methyl]-2,4-difluorobenzamide
CID 57434867
5-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 139327511

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272159) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6c(F)cc(F)cc6F)nccc45)cccc23)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is WVQSJHMTXWURGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N6O3/c1-18-7-10-23-22(11-12-38-33(23)42-31-26(36)13-20(35)14-27(31)37)29(18)43-34(44)25-6-4-5-24-30(25)40-17-41-32(24)39-16-19-8-9-21(45-2)15-28(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 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 624.62 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(2,4,6-trifluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).