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

C36H33FN6O4 — CID 163272191

IUPAC4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCCOc1ccc(Nc2nccc3c(NC(=O)c4cccc5c(NCc6ccc(OC)cc6OC)ncnc45)c(C)ccc23)c(F)c1
InChIInChI=1S/C36H33FN6O4/c1-5-47-24-12-14-30(29(37)17-24)42-35-26-13-9-21(2)32(25(26)15-16-38-35)43-36(44)28-8-6-7-27-33(28)40-20-41-34(27)39-19-22-10-11-23(45-3)18-31(22)46-4/h6-18,20H,5,19H2,1-4H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeySPFMKSVNOHJXAS-UHFFFAOYSA-N
MW632.70 g/mol
LogP7.65
Rot. Bonds11

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

4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (PubChem CID 163272191) has the molecular formula C36H33FN6O4 and a molecular weight of 632.70 g/mol. Its IUPAC name is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
PubChem CID163272191
Molecular FormulaC36H33FN6O4
Molecular Weight632.70 g/mol
Exact Mass632.25
IUPAC Name4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide
SMILESCCOc1ccc(Nc2nccc3c(NC(=O)c4cccc5c(NCc6ccc(OC)cc6OC)ncnc45)c(C)ccc23)c(F)c1
InChIInChI=1S/C36H33FN6O4/c1-5-47-24-12-14-30(29(37)17-24)42-35-26-13-9-21(2)32(25(26)15-16-38-35)43-36(44)28-8-6-7-27-33(28)40-20-41-34(27)39-19-22-10-11-23(45-3)18-31(22)46-4/h6-18,20H,5,19H2,1-4H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeySPFMKSVNOHJXAS-UHFFFAOYSA-N
XLogP7.65
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.70
LogP ≤ 57.65
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-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The IUPAC name of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide (CID 163272191) is 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The canonical SMILES for 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is CCOc1ccc(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-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
The InChIKey is SPFMKSVNOHJXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN6O4/c1-5-47-24-12-14-30(29(37)17-24)42-35-26-13-9-21(2)32(25(26)15-16-38-35)43-36(44)28-8-6-7-27-33(28)40-20-41-34(27)39-19-22-10-11-23(45-3)18-31(22)46-4/h6-18,20H,5,19H2,1-4H3,(H,38,42)(H,43,44)(H,39,40,41).
What are the key properties of 4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide?
4-[(2,4-dimethoxyphenyl)methylamino]-N-[1-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide has a molecular weight of 632.70 g/mol, XLogP of 7.65, 11 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-(4-ethoxy-2-fluoroanilino)-6-methylisoquinolin-5-yl]quinazoline-8-carboxamide is sourced from PubChem (CID 163272191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).