N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide

C27H28ClN7O2 — CID 22379232

About N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide (PubChem CID 22379232) has the molecular formula C27H28ClN7O2 and a molecular weight of 518.02 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
• PubChem CID: 22379232
• Molecular Formula: C27H28ClN7O2
• Molecular Weight: 518.02 g/mol
• Exact Mass: 517.20
• IUPAC Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
• SMILES: CC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)c2cc3ccccc3cn2)c1C
• InChI: InChI=1S/C27H28ClN7O2/c1-17-24(30-12-11-29-18(2)36)34-26(19-7-9-22(28)10-8-19)35-25(17)31-13-14-32-27(37)23-15-20-5-3-4-6-21(20)16-33-23/h3-10,15-16H,11-14H2,1-2H3,(H,29,36)(H,32,37)(H2,30,31,34,35)
• InChIKey: PADGESHTLQQFNY-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 120.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.02
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?

The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide (CID 22379232) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide.

What is the SMILES notation for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?

The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide is CC(=O)NCCNc1nc(-c2ccc(Cl)cc2)nc(NCCNC(=O)c2cc3ccccc3cn2)c1C.

What is the InChIKey of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?

The InChIKey is PADGESHTLQQFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN7O2/c1-17-24(30-12-11-29-18(2)36)34-26(19-7-9-22(28)10-8-19)35-25(17)31-13-14-32-27(37)23-15-20-5-3-4-6-21(20)16-33-23/h3-10,15-16H,11-14H2,1-2H3,(H,29,36)(H,32,37)(H2,30,31,34,35).

What are the key properties of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 518.02 g/mol, XLogP of 4.04, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 22379232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).