1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide

C32H40N4O3S — CID 144758650

About 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide

1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide (PubChem CID 144758650) has the molecular formula C32H40N4O3S and a molecular weight of 560.76 g/mol. Its IUPAC name is 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide
• PubChem CID: 144758650
• Molecular Formula: C32H40N4O3S
• Molecular Weight: 560.76 g/mol
• Exact Mass: 560.28
• IUPAC Name: 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CCC(=O)N4CCCC4C(=O)NSC)cc3)nc2)cc1
• InChI: InChI=1S/C32H40N4O3S/c1-3-4-5-6-7-21-39-28-17-15-25(16-18-28)27-22-33-31(34-23-27)26-13-10-24(11-14-26)12-19-30(37)36-20-8-9-29(36)32(38)35-40-2/h10-11,13-18,22-23,29H,3-9,12,19-21H2,1-2H3,(H,35,38)
• InChIKey: XVPCGHSQGZKTCH-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.76
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide?

The IUPAC name of 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide (CID 144758650) is 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide?

The canonical SMILES for 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CCC(=O)N4CCCC4C(=O)NSC)cc3)nc2)cc1.

What is the InChIKey of 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide?

The InChIKey is XVPCGHSQGZKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3S/c1-3-4-5-6-7-21-39-28-17-15-25(16-18-28)27-22-33-31(34-23-27)26-13-10-24(11-14-26)12-19-30(37)36-20-8-9-29(36)32(38)35-40-2/h10-11,13-18,22-23,29H,3-9,12,19-21H2,1-2H3,(H,35,38).

What are the key properties of 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide?

1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 560.76 g/mol, XLogP of 6.48, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-N-methylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144758650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).