4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide

C26H24ClN7O2 — CID 129165968

About 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide

4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide (PubChem CID 129165968) has the molecular formula C26H24ClN7O2 and a molecular weight of 501.98 g/mol. Its IUPAC name is 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide
• PubChem CID: 129165968
• Molecular Formula: C26H24ClN7O2
• Molecular Weight: 501.98 g/mol
• Exact Mass: 501.17
• IUPAC Name: 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide
• SMILES: Cc1noc(C)c1-c1ccc2nc(C(=O)NCc3cnn(C)c3)nc(NCc3cccc(Cl)c3)c2c1
• InChI: InChI=1S/C26H24ClN7O2/c1-15-23(16(2)36-33-15)19-7-8-22-21(10-19)24(28-11-17-5-4-6-20(27)9-17)32-25(31-22)26(35)29-12-18-13-30-34(3)14-18/h4-10,13-14H,11-12H2,1-3H3,(H,29,35)(H,28,31,32)
• InChIKey: KFFCEVRMKJZNRG-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 110.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.98
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide?

The IUPAC name of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide (CID 129165968) is 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide.

What is the SMILES notation for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide?

The canonical SMILES for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide is Cc1noc(C)c1-c1ccc2nc(C(=O)NCc3cnn(C)c3)nc(NCc3cccc(Cl)c3)c2c1.

What is the InChIKey of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide?

The InChIKey is KFFCEVRMKJZNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN7O2/c1-15-23(16(2)36-33-15)19-7-8-22-21(10-19)24(28-11-17-5-4-6-20(27)9-17)32-25(31-22)26(35)29-12-18-13-30-34(3)14-18/h4-10,13-14H,11-12H2,1-3H3,(H,29,35)(H,28,31,32).

What are the key properties of 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide?

4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide has a molecular weight of 501.98 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenyl)methylamino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]quinazoline-2-carboxamide is sourced from PubChem (CID 129165968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).