N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide

C34H27F3N6O3 — CID 163272087

IUPACN-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(F)cc6F)nccc45)cc(F)cc23)c(OC)c1
InChIInChI=1S/C34H27F3N6O3/c1-18-4-8-24-23(10-11-38-33(24)42-28-9-6-20(35)14-27(28)37)30(18)43-34(44)26-13-21(36)12-25-31(26)40-17-41-32(25)39-16-19-5-7-22(45-2)15-29(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyODJSSAIGXKSLMS-UHFFFAOYSA-N
MW624.62 g/mol
LogP7.53
Rot. Bonds9

About N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide

N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide (PubChem CID 163272087) has the molecular formula C34H27F3N6O3 and a molecular weight of 624.62 g/mol. Its IUPAC name is N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide
PubChem CID163272087
Molecular FormulaC34H27F3N6O3
Molecular Weight624.62 g/mol
Exact Mass624.21
IUPAC NameN-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(F)cc6F)nccc45)cc(F)cc23)c(OC)c1
InChIInChI=1S/C34H27F3N6O3/c1-18-4-8-24-23(10-11-38-33(24)42-28-9-6-20(35)14-27(28)37)30(18)43-34(44)26-13-21(36)12-25-31(26)40-17-41-32(25)39-16-19-5-7-22(45-2)15-29(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41)
InChIKeyODJSSAIGXKSLMS-UHFFFAOYSA-N
XLogP7.53
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide?
The IUPAC name of N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide (CID 163272087) is N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide?
The canonical SMILES for N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(F)cc6F)nccc45)cc(F)cc23)c(OC)c1.
What is the InChIKey of N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide?
The InChIKey is ODJSSAIGXKSLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N6O3/c1-18-4-8-24-23(10-11-38-33(24)42-28-9-6-20(35)14-27(28)37)30(18)43-34(44)26-13-21(36)12-25-31(26)40-17-41-32(25)39-16-19-5-7-22(45-2)15-29(19)46-3/h4-15,17H,16H2,1-3H3,(H,38,42)(H,43,44)(H,39,40,41).
What are the key properties of N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide?
N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide has a molecular weight of 624.62 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-difluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]-6-fluoroquinazoline-8-carboxamide is sourced from PubChem (CID 163272087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).