N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide

C35H30ClFN6O4 — CID 163272240

IUPACN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cc(OC)cc23)c(OC)c1
InChIInChI=1S/C35H30ClFN6O4/c1-19-8-11-24-23(12-13-38-34(24)42-28-7-5-6-27(36)30(28)37)31(19)43-35(44)26-15-22(46-3)14-25-32(26)40-18-41-33(25)39-17-20-9-10-21(45-2)16-29(20)47-4/h5-16,18H,17H2,1-4H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyQFVXOAKMWKABGT-UHFFFAOYSA-N
MW653.11 g/mol
LogP7.91
Rot. Bonds10

About N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide

N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide (PubChem CID 163272240) has the molecular formula C35H30ClFN6O4 and a molecular weight of 653.11 g/mol. Its IUPAC name is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide
PubChem CID163272240
Molecular FormulaC35H30ClFN6O4
Molecular Weight653.11 g/mol
Exact Mass652.20
IUPAC NameN-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cc(OC)cc23)c(OC)c1
InChIInChI=1S/C35H30ClFN6O4/c1-19-8-11-24-23(12-13-38-34(24)42-28-7-5-6-27(36)30(28)37)31(19)43-35(44)26-15-22(46-3)14-25-32(26)40-18-41-33(25)39-17-20-9-10-21(45-2)16-29(20)47-4/h5-16,18H,17H2,1-4H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyQFVXOAKMWKABGT-UHFFFAOYSA-N
XLogP7.91
TPSA119.52 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.11
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide?
The IUPAC name of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide (CID 163272240) is N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide?
The canonical SMILES for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cccc(Cl)c6F)nccc45)cc(OC)cc23)c(OC)c1.
What is the InChIKey of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide?
The InChIKey is QFVXOAKMWKABGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30ClFN6O4/c1-19-8-11-24-23(12-13-38-34(24)42-28-7-5-6-27(36)30(28)37)31(19)43-35(44)26-15-22(46-3)14-25-32(26)40-18-41-33(25)39-17-20-9-10-21(45-2)16-29(20)47-4/h5-16,18H,17H2,1-4H3,(H,38,42)(H,43,44)(H,39,40,41).
What are the key properties of N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide?
N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide has a molecular weight of 653.11 g/mol, XLogP of 7.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-methoxyquinazoline-8-carboxamide is sourced from PubChem (CID 163272240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).