9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate

C₃₂H₅₂ClN₇O₂ — CID 156817453

About 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate

9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate (PubChem CID 156817453) has the molecular formula C₃₂H₅₂ClN₇O₂ and a molecular weight of 602.27 g/mol. Its IUPAC name is 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate
• PubChem CID: 156817453
• Molecular Formula: C₃₂H₅₂ClN₇O₂
• Molecular Weight: 602.27 g/mol
• Exact Mass: 601.39
• IUPAC Name: 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCCCCCCCCOC(=O)NC(C)(C)C)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C32H52ClN7O2/c1-32(2,3)39-31(41)42-19-11-9-7-5-6-8-10-18-34-24-14-16-25(17-15-24)37-30-35-22-27(33)29(38-30)26-21-36-40(4)28(26)20-23-12-13-23/h21-25,34H,5-20H2,1-4H3,(H,39,41)(H,35,37,38)
• InChIKey: MCSLVTYPXNLWBE-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.27
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate?

The IUPAC name of 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate (CID 156817453) is 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate.

What is the SMILES notation for 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate?

The canonical SMILES for 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate is Cn1ncc(-c2nc(NC3CCC(NCCCCCCCCCOC(=O)NC(C)(C)C)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate?

The InChIKey is MCSLVTYPXNLWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52ClN7O2/c1-32(2,3)39-31(41)42-19-11-9-7-5-6-8-10-18-34-24-14-16-25(17-15-24)37-30-35-22-27(33)29(38-30)26-21-36-40(4)28(26)20-23-12-13-23/h21-25,34H,5-20H2,1-4H3,(H,39,41)(H,35,37,38).

What are the key properties of 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate?

9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate has a molecular weight of 602.27 g/mol, XLogP of 7.05, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]nonyl N-tert-butylcarbamate is sourced from PubChem (CID 156817453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156817453 — identifiers, structure, computed properties (public domain)

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