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

C35H32N6O3 — CID 163272136

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(C)cc6)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C35H32N6O3/c1-21-8-12-24(13-9-21)40-34-27-15-10-22(2)31(26(27)16-17-36-34)41-35(42)29-7-5-6-28-32(29)38-20-39-33(28)37-19-23-11-14-25(43-3)18-30(23)44-4/h5-18,20H,19H2,1-4H3,(H,36,40)(H,41,42)(H,37,38,39)
InChIKeyFBNVUKCXJPPHRE-UHFFFAOYSA-N
MW584.68 g/mol
LogP7.42
Rot. Bonds9

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

4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272136) has the molecular formula C35H32N6O3 and a molecular weight of 584.68 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272136
Molecular FormulaC35H32N6O3
Molecular Weight584.68 g/mol
Exact Mass584.25
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(C)cc6)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C35H32N6O3/c1-21-8-12-24(13-9-21)40-34-27-15-10-22(2)31(26(27)16-17-36-34)41-35(42)29-7-5-6-28-32(29)38-20-39-33(28)37-19-23-11-14-25(43-3)18-30(23)44-4/h5-18,20H,19H2,1-4H3,(H,36,40)(H,41,42)(H,37,38,39)
InChIKeyFBNVUKCXJPPHRE-UHFFFAOYSA-N
XLogP7.42
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.68
LogP ≤ 57.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272136) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(C)cc6)nccc45)cccc23)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is FBNVUKCXJPPHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N6O3/c1-21-8-12-24(13-9-21)40-34-27-15-10-22(2)31(26(27)16-17-36-34)41-35(42)29-7-5-6-28-32(29)38-20-39-33(28)37-19-23-11-14-25(43-3)18-30(23)44-4/h5-18,20H,19H2,1-4H3,(H,36,40)(H,41,42)(H,37,38,39).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide?
4-[(2,4-dimethoxyphenyl)methylamino]-N-[6-methyl-1-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 584.68 g/mol, XLogP of 7.42, 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-(4-methylanilino)isoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).