[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid

C26H37ClN6O3 — CID 146345169

About [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid

[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid (PubChem CID 146345169) has the molecular formula C26H37ClN6O3 and a molecular weight of 517.07 g/mol. Its IUPAC name is [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid.

Molecular Properties

• Compound Name: [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid
• PubChem CID: 146345169
• Molecular Formula: C26H37ClN6O3
• Molecular Weight: 517.07 g/mol
• Exact Mass: 516.26
• IUPAC Name: [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid
• SMILES: Cn1ncc(-c2nc(NC3CCC(N(CCCCCCC=O)C(=O)O)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C26H37ClN6O3/c1-32-23(15-18-7-8-18)21(16-29-32)24-22(27)17-28-25(31-24)30-19-9-11-20(12-10-19)33(26(35)36)13-5-3-2-4-6-14-34/h14,16-20H,2-13,15H2,1H3,(H,35,36)(H,28,30,31)
• InChIKey: OHYBMQHEYNOSPM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 113.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.07
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid?

The IUPAC name of [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid (CID 146345169) is [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid.

What is the SMILES notation for [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid?

The canonical SMILES for [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid is Cn1ncc(-c2nc(NC3CCC(N(CCCCCCC=O)C(=O)O)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid?

The InChIKey is OHYBMQHEYNOSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37ClN6O3/c1-32-23(15-18-7-8-18)21(16-29-32)24-22(27)17-28-25(31-24)30-19-9-11-20(12-10-19)33(26(35)36)13-5-3-2-4-6-14-34/h14,16-20H,2-13,15H2,1H3,(H,35,36)(H,28,30,31).

What are the key properties of [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid?

[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid has a molecular weight of 517.07 g/mol, XLogP of 5.34, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]-(7-oxoheptyl)carbamic acid is sourced from PubChem (CID 146345169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).