4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

C35H34N8O3 — CID 163272300

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(N(C)C)nc6)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C35H34N8O3/c1-21-9-13-26-25(15-16-36-34(26)41-23-11-14-30(37-19-23)43(2)3)31(21)42-35(44)28-8-6-7-27-32(28)39-20-40-33(27)38-18-22-10-12-24(45-4)17-29(22)46-5/h6-17,19-20H,18H2,1-5H3,(H,36,41)(H,42,44)(H,38,39,40)
InChIKeyVQSCDGOCHJREDL-UHFFFAOYSA-N
MW614.71 g/mol
LogP6.57
Rot. Bonds10

About 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide

4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272300) has the molecular formula C35H34N8O3 and a molecular weight of 614.71 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272300
Molecular FormulaC35H34N8O3
Molecular Weight614.71 g/mol
Exact Mass614.28
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(N(C)C)nc6)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C35H34N8O3/c1-21-9-13-26-25(15-16-36-34(26)41-23-11-14-30(37-19-23)43(2)3)31(21)42-35(44)28-8-6-7-27-32(28)39-20-40-33(27)38-18-22-10-12-24(45-4)17-29(22)46-5/h6-17,19-20H,18H2,1-5H3,(H,36,41)(H,42,44)(H,38,39,40)
InChIKeyVQSCDGOCHJREDL-UHFFFAOYSA-N
XLogP6.57
TPSA126.42 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.71
LogP ≤ 56.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[1-[3-[(6-Methoxypyridine-3-carbonyl)amino]phenyl]propylamino]quinazoline-8-carboxamide
CID 46868887
4-[[2-(Dimethylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869639
4-[[(1R)-1-[3-[(6-methoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869845
4-[1-[3-[(6-Methoxypyridine-3-carbonyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 66763098
4-{3-[(6-Methoxy-pyridine-3-carbonyl)-amino]-benzylamino}-quinazoline-8-carboxylic acid amide
CID 66763406
4-[[3-[(2,4-Dimethoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763462
4-[[(1R)-1-[3-[(4-methoxybenzoyl)amino]phenyl]-3-piperidin-1-ylpropyl]amino]quinazoline-8-carboxamide
CID 68082078
4-amino-N-(6-methoxypyridin-3-yl)-2,7-dimethylquinazoline-8-carboxamide
CID 53318293
8-(3-Methoxy-2,5-dimethyl-phenyl)-quinoxaline-5-carboxylic acid [5-(4-ethyl-piperazin-1-ylmethyl)-pyridin-2-yl]-amide
CID 44512873
8-(2,6-Difluoro-3,5-dimethoxy-phenyl)-quinoxaline-5-carboxylic acid [5-(4-methyl-piperazin-1-ylmethyl)-pyridin-2-yl]-amide
CID 44513200
8-(2,6-Difluoro-3,5-dimethoxy-phenyl)-quinoxaline-5-carboxylic acid pyridin-2-ylamide
CID 44517258
8-(2-Fluoro-3,5-dimethoxy-phenyl)-quinoxaline-5-carboxylic acid [5-(4-methyl-piperazin-1-ylmethyl)-pyridin-2-yl]-amide
CID 59292869

Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272300) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(N(C)C)nc6)nccc45)cccc23)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is VQSCDGOCHJREDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N8O3/c1-21-9-13-26-25(15-16-36-34(26)41-23-11-14-30(37-19-23)43(2)3)31(21)42-35(44)28-8-6-7-27-32(28)39-20-40-33(27)38-18-22-10-12-24(45-4)17-29(22)46-5/h6-17,19-20H,18H2,1-5H3,(H,36,41)(H,42,44)(H,38,39,40).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 614.71 g/mol, XLogP of 6.57, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-[[6-(dimethylamino)-3-pyridinyl]amino]-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).