4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

C25H32Cl2N6O2 — CID 71552693

About 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide

4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (PubChem CID 71552693) has the molecular formula C25H32Cl2N6O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
• PubChem CID: 71552693
• Molecular Formula: C25H32Cl2N6O2
• Molecular Weight: 519.48 g/mol
• Exact Mass: 518.20
• IUPAC Name: 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide
• SMILES: O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccc(Cl)cc2Cl)nc1NC1CCCC1
• InChI: InChI=1S/C25H32Cl2N6O2/c26-18-9-8-17(21(27)15-18)10-12-29-25-30-16-20(23(32-25)31-19-5-1-2-6-19)24(35)28-11-4-14-33-13-3-7-22(33)34/h8-9,15-16,19H,1-7,10-14H2,(H,28,35)(H2,29,30,31,32)
• InChIKey: OWWKWSJXMJLSKP-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?

The IUPAC name of 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide (CID 71552693) is 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?

The canonical SMILES for 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is O=C(NCCCN1CCCC1=O)c1cnc(NCCc2ccc(Cl)cc2Cl)nc1NC1CCCC1.

What is the InChIKey of 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?

The InChIKey is OWWKWSJXMJLSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N6O2/c26-18-9-8-17(21(27)15-18)10-12-29-25-30-16-20(23(32-25)31-19-5-1-2-6-19)24(35)28-11-4-14-33-13-3-7-22(33)34/h8-9,15-16,19H,1-7,10-14H2,(H,28,35)(H2,29,30,31,32).

What are the key properties of 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide?

4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide has a molecular weight of 519.48 g/mol, XLogP of 4.53, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopentylamino)-2-[2-(2,4-dichlorophenyl)ethylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 71552693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).