1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide

C27H33ClN6O3 — CID 118631706

About 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide

1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide (PubChem CID 118631706) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
• PubChem CID: 118631706
• Molecular Formula: C27H33ClN6O3
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.23
• IUPAC Name: 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide
• SMILES: CCCCCn1c(N2CCC[C@H]2C(=O)N2CCC(C(N)=O)C2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C27H33ClN6O3/c1-2-3-4-12-33-23(32-13-5-6-22(32)26(37)31-14-11-19(16-31)25(29)36)15-24(35)34-17-21(30-27(33)34)18-7-9-20(28)10-8-18/h7-10,15,17,19,22H,2-6,11-14,16H2,1H3,(H2,29,36)/t19?,22-/m0/s1
• InChIKey: DGVLKFSLCLBCGK-BPARTEKVSA-N
• XLogP: 3.31
• TPSA: 105.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.05
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
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 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide?

The IUPAC name of 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide (CID 118631706) is 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide is CCCCCn1c(N2CCC[C@H]2C(=O)N2CCC(C(N)=O)C2)cc(=O)n2cc(-c3ccc(Cl)cc3)nc12.

What is the InChIKey of 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide?

The InChIKey is DGVLKFSLCLBCGK-BPARTEKVSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-2-3-4-12-33-23(32-13-5-6-22(32)26(37)31-14-11-19(16-31)25(29)36)15-24(35)34-17-21(30-27(33)34)18-7-9-20(28)10-8-18/h7-10,15,17,19,22H,2-6,11-14,16H2,1H3,(H2,29,36)/t19?,22-/m0/s1.

What are the key properties of 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide?

1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 3.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[2-(4-chlorophenyl)-5-oxo-8-pentylimidazo[1,2-a]pyrimidin-7-yl]pyrrolidine-2-carbonyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118631706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).