Skip to content

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

C34H28ClFN6O3 — CID 163272213

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(Cl)cc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H28ClFN6O3/c1-19-7-11-24-23(13-14-37-33(24)41-28-12-9-21(35)15-27(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)
InChIKeyLXAKEVLYCNFKQW-UHFFFAOYSA-N
MW623.09 g/mol
LogP7.90
Rot. Bonds9

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

N-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (PubChem CID 163272213) has the molecular formula C34H28ClFN6O3 and a molecular weight of 623.09 g/mol. Its IUPAC name is N-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
PubChem CID163272213
Molecular FormulaC34H28ClFN6O3
Molecular Weight623.09 g/mol
Exact Mass622.19
IUPAC NameN-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(Cl)cc6F)nccc45)cccc23)c(OC)c1
InChIInChI=1S/C34H28ClFN6O3/c1-19-7-11-24-23(13-14-37-33(24)41-28-12-9-21(35)15-27(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)
InChIKeyLXAKEVLYCNFKQW-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The IUPAC name of N-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (CID 163272213) is N-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for N-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The canonical SMILES for N-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Nc6ccc(Cl)cc6F)nccc45)cccc23)c(OC)c1.
What is the InChIKey of N-[1-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
The InChIKey is LXAKEVLYCNFKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28ClFN6O3/c1-19-7-11-24-23(13-14-37-33(24)41-28-12-9-21(35)15-27(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-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?
N-[1-(4-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-(4-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 163272213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.