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

C₂₈H₂₄ClN₅O₃ — CID 163272171

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

N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (PubChem CID 163272171) has the molecular formula C₂₈H₂₄ClN₅O₃ and a molecular weight of 513.99 g/mol. Its IUPAC name is N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.

Molecular Properties

• Compound Name: N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
• PubChem CID: 163272171
• Molecular Formula: C₂₈H₂₄ClN₅O₃
• Molecular Weight: 513.99 g/mol
• Exact Mass: 513.16
• IUPAC Name: N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide
• SMILES: COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Cl)nccc45)cccc23)c(OC)c1
• InChI: InChI=1S/C28H24ClN5O3/c1-16-7-10-20-19(11-12-30-26(20)29)24(16)34-28(35)22-6-4-5-21-25(22)32-15-33-27(21)31-14-17-8-9-18(36-2)13-23(17)37-3/h4-13,15H,14H2,1-3H3,(H,34,35)(H,31,32,33)
• InChIKey: IVRNDJXPLAFCOK-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 98.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.99
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?

The IUPAC name of N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide (CID 163272171) is N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide.

What is the SMILES notation for N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?

The canonical SMILES for N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is COc1ccc(CNc2ncnc3c(C(=O)Nc4c(C)ccc5c(Cl)nccc45)cccc23)c(OC)c1.

What is the InChIKey of N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?

The InChIKey is IVRNDJXPLAFCOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-16-7-10-20-19(11-12-30-26(20)29)24(16)34-28(35)22-6-4-5-21-25(22)32-15-33-27(21)31-14-17-8-9-18(36-2)13-23(17)37-3/h4-13,15H,14H2,1-3H3,(H,34,35)(H,31,32,33).

What are the key properties of N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide?

N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide has a molecular weight of 513.99 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-chloro-6-methylisoquinolin-5-yl)-4-[(2,4-dimethoxyphenyl)methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 163272171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163272171 — identifiers, structure, computed properties (public domain)

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