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

C35H31FN6O4 — CID 163272297

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(Nc2nccc3c(NC(=O)c4cccc5c(NCc6ccc(OC)cc6OC)ncnc45)c(C)ccc23)c(F)c1
InChIInChI=1S/C35H31FN6O4/c1-20-8-12-25-24(14-15-37-34(25)41-29-13-11-22(44-2)16-28(29)36)31(20)42-35(43)27-7-5-6-26-32(27)39-19-40-33(26)38-18-21-9-10-23(45-3)17-30(21)46-4/h5-17,19H,18H2,1-4H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyQRCGEZVLUUMFAF-UHFFFAOYSA-N
MW618.67 g/mol
LogP7.26
Rot. Bonds10

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

4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272297) has the molecular formula C35H31FN6O4 and a molecular weight of 618.67 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272297
Molecular FormulaC35H31FN6O4
Molecular Weight618.67 g/mol
Exact Mass618.24
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCOc1ccc(Nc2nccc3c(NC(=O)c4cccc5c(NCc6ccc(OC)cc6OC)ncnc45)c(C)ccc23)c(F)c1
InChIInChI=1S/C35H31FN6O4/c1-20-8-12-25-24(14-15-37-34(25)41-29-13-11-22(44-2)16-28(29)36)31(20)42-35(43)27-7-5-6-26-32(27)39-19-40-33(26)38-18-21-9-10-23(45-3)17-30(21)46-4/h5-17,19H,18H2,1-4H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyQRCGEZVLUUMFAF-UHFFFAOYSA-N
XLogP7.26
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.67
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272297) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is COc1ccc(Nc2nccc3c(NC(=O)c4cccc5c(NCc6ccc(OC)cc6OC)ncnc45)c(C)ccc23)c(F)c1.
What is the InChIKey of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is QRCGEZVLUUMFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31FN6O4/c1-20-8-12-25-24(14-15-37-34(25)41-29-13-11-22(44-2)16-28(29)36)31(20)42-35(43)27-7-5-6-26-32(27)39-19-40-33(26)38-18-21-9-10-23(45-3)17-30(21)46-4/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-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 618.67 g/mol, XLogP of 7.26, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(2-fluoro-4-methoxyanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).