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

C35H31FN6O3 — CID 163272328

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(C)cc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C35H31FN6O3/c1-20-8-13-29(28(36)16-20)41-34-25-12-9-21(2)31(24(25)14-15-37-34)42-35(43)27-7-5-6-26-32(27)39-19-40-33(26)38-18-22-10-11-23(44-3)17-30(22)45-4/h5-17,19H,18H2,1-4H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyBGYANFPXQHCMNA-UHFFFAOYSA-N
MW602.67 g/mol
LogP7.56
Rot. Bonds9

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

4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272328) has the molecular formula C35H31FN6O3 and a molecular weight of 602.67 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272328
Molecular FormulaC35H31FN6O3
Molecular Weight602.67 g/mol
Exact Mass602.24
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(C)cc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C35H31FN6O3/c1-20-8-13-29(28(36)16-20)41-34-25-12-9-21(2)31(24(25)14-15-37-34)42-35(43)27-7-5-6-26-32(27)39-19-40-33(26)38-18-22-10-11-23(44-3)17-30(22)45-4/h5-17,19H,18H2,1-4H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyBGYANFPXQHCMNA-UHFFFAOYSA-N
XLogP7.56
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 57.56
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-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272328) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(C)cc6F)nccc45)cccc23)c(OC)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is BGYANFPXQHCMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN6O3/c1-20-8-13-29(28(36)16-20)41-34-25-12-9-21(2)31(24(25)14-15-37-34)42-35(43)27-7-5-6-26-32(27)39-19-40-33(26)38-18-22-10-11-23(44-3)17-30(22)45-4/h5-17,19H,18H2,1-4H3,(H,37,41)(H,42,43)(H,38,39,40).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 602.67 g/mol, XLogP of 7.56, 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-[1-(2-fluoro-4-methylanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).