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

C34H28ClFN6O3 — CID 163272105

IUPACN-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cc(Cl)ccc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H28ClFN6O3/c1-19-7-11-24-23(13-14-37-33(24)41-28-15-21(35)9-12-27(28)36)30(19)42-34(43)26-6-4-5-25-31(26)39-18-40-32(25)38-17-20-8-10-22(44-2)16-29(20)45-3/h4-16,18H,17H2,1-3H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyWTYZLFWMPLYNFL-UHFFFAOYSA-N
MW623.09 g/mol
LogP7.90
Rot. Bonds9

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

N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (PubChem CID 163272105) has the molecular formula C34H28ClFN6O3 and a molecular weight of 623.09 g/mol. Its IUPAC name is N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
PubChem CID163272105
Molecular FormulaC34H28ClFN6O3
Molecular Weight623.09 g/mol
Exact Mass622.19
IUPAC NameN-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cc(Cl)ccc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H28ClFN6O3/c1-19-7-11-24-23(13-14-37-33(24)41-28-15-21(35)9-12-27(28)36)30(19)42-34(43)26-6-4-5-25-31(26)39-18-40-32(25)38-17-20-8-10-22(44-2)16-29(20)45-3/h4-16,18H,17H2,1-3H3,(H,37,41)(H,42,43)(H,38,39,40)
InChIKeyWTYZLFWMPLYNFL-UHFFFAOYSA-N
XLogP7.90
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.09
LogP ≤ 57.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The IUPAC name of N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (CID 163272105) is N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The canonical SMILES for N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6cc(Cl)ccc6F)nccc45)cccc23)c(OC)c1.
What is the InChIKey of N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The InChIKey is WTYZLFWMPLYNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClFN6O3/c1-19-7-11-24-23(13-14-37-33(24)41-28-15-21(35)9-12-27(28)36)30(19)42-34(43)26-6-4-5-25-31(26)39-18-40-32(25)38-17-20-8-10-22(44-2)16-29(20)45-3/h4-16,18H,17H2,1-3H3,(H,37,41)(H,42,43)(H,38,39,40).
What are the key properties of N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide has a molecular weight of 623.09 g/mol, XLogP of 7.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 163272105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).