5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid

C31H39ClN6O4 — CID 156817380

About 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid

5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid (PubChem CID 156817380) has the molecular formula C31H39ClN6O4 and a molecular weight of 595.14 g/mol. Its IUPAC name is 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid
• PubChem CID: 156817380
• Molecular Formula: C31H39ClN6O4
• Molecular Weight: 595.14 g/mol
• Exact Mass: 594.27
• IUPAC Name: 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCCCC(=O)O)(C(=O)OCc4ccccc4)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C31H39ClN6O4/c1-38-26(17-21-10-11-21)24(18-35-38)28-25(32)19-33-30(37-28)36-23-12-14-31(15-13-23,34-16-6-5-9-27(39)40)29(41)42-20-22-7-3-2-4-8-22/h2-4,7-8,18-19,21,23,34H,5-6,9-17,20H2,1H3,(H,39,40)(H,33,36,37)
• InChIKey: CQWDTVAVTUOGHV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.14
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid?

The IUPAC name of 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid (CID 156817380) is 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid.

What is the SMILES notation for 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid?

The canonical SMILES for 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid is Cn1ncc(-c2nc(NC3CCC(NCCCCC(=O)O)(C(=O)OCc4ccccc4)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid?

The InChIKey is CQWDTVAVTUOGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39ClN6O4/c1-38-26(17-21-10-11-21)24(18-35-38)28-25(32)19-33-30(37-28)36-23-12-14-31(15-13-23,34-16-6-5-9-27(39)40)29(41)42-20-22-7-3-2-4-8-22/h2-4,7-8,18-19,21,23,34H,5-6,9-17,20H2,1H3,(H,39,40)(H,33,36,37).

What are the key properties of 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid?

5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid has a molecular weight of 595.14 g/mol, XLogP of 5.16, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]-1-phenylmethoxycarbonylcyclohexyl]amino]pentanoic acid is sourced from PubChem (CID 156817380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).