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

C26H26ClN7O2 — CID 22378995

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

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide (PubChem CID 22378995) has the molecular formula C26H26ClN7O2 and a molecular weight of 503.99 g/mol. Its IUPAC name is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
• PubChem CID: 22378995
• Molecular Formula: C26H26ClN7O2
• Molecular Weight: 503.99 g/mol
• Exact Mass: 503.18
• IUPAC Name: N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
• SMILES: CC(=O)NCCNc1cc(NCCNC(=O)c2cc3ccccc3cn2)nc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C26H26ClN7O2/c1-17(35)28-10-11-29-23-15-24(34-25(33-23)18-6-8-21(27)9-7-18)30-12-13-31-26(36)22-14-19-4-2-3-5-20(19)16-32-22/h2-9,14-16H,10-13H2,1H3,(H,28,35)(H,31,36)(H2,29,30,33,34)
• InChIKey: BWFVNCQBBHTGGX-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 120.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.99
LogP ≤ 5	3.74
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)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide?

The IUPAC name of N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide (CID 22378995) is N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide.

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

The canonical SMILES for N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide is CC(=O)NCCNc1cc(NCCNC(=O)c2cc3ccccc3cn2)nc(-c2ccc(Cl)cc2)n1.

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

The InChIKey is BWFVNCQBBHTGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O2/c1-17(35)28-10-11-29-23-15-24(34-25(33-23)18-6-8-21(27)9-7-18)30-12-13-31-26(36)22-14-19-4-2-3-5-20(19)16-32-22/h2-9,14-16H,10-13H2,1H3,(H,28,35)(H,31,36)(H2,29,30,33,34).

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

N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide has a molecular weight of 503.99 g/mol, XLogP of 3.74, 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)pyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 22378995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).