3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid

C33H39N5O4 — CID 123159461

About 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid

3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid (PubChem CID 123159461) has the molecular formula C33H39N5O4 and a molecular weight of 569.71 g/mol. Its IUPAC name is 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
• PubChem CID: 123159461
• Molecular Formula: C33H39N5O4
• Molecular Weight: 569.71 g/mol
• Exact Mass: 569.30
• IUPAC Name: 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccn(C(C)C)n4)C(=O)O)cc3)nc2)cc1
• InChI: InChI=1S/C33H39N5O4/c1-4-5-6-7-8-19-42-28-15-13-25(14-16-28)27-21-34-31(35-22-27)26-11-9-24(10-12-26)20-30(33(40)41)36-32(39)29-17-18-38(37-29)23(2)3/h9-18,21-23,30H,4-8,19-20H2,1-3H3,(H,36,39)(H,40,41)
• InChIKey: LCKGELYLGGOXSW-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 119.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.71
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	2
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 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid (CID 123159461) is 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid.

What is the SMILES notation for 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?

The canonical SMILES for 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(CC(NC(=O)c4ccn(C(C)C)n4)C(=O)O)cc3)nc2)cc1.

What is the InChIKey of 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?

The InChIKey is LCKGELYLGGOXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O4/c1-4-5-6-7-8-19-42-28-15-13-25(14-16-28)27-21-34-31(35-22-27)26-11-9-24(10-12-26)20-30(33(40)41)36-32(39)29-17-18-38(37-29)23(2)3/h9-18,21-23,30H,4-8,19-20H2,1-3H3,(H,36,39)(H,40,41).

What are the key properties of 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid?

3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid has a molecular weight of 569.71 g/mol, XLogP of 6.36, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]-2-[(1-propan-2-ylpyrazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 123159461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).