7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate

C30H48ClN7O2 — CID 153449874

About 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate

7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate (PubChem CID 153449874) has the molecular formula C30H48ClN7O2 and a molecular weight of 574.21 g/mol. Its IUPAC name is 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate.

Molecular Properties

• Compound Name: 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate
• PubChem CID: 153449874
• Molecular Formula: C30H48ClN7O2
• Molecular Weight: 574.21 g/mol
• Exact Mass: 573.36
• IUPAC Name: 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate
• SMILES: Cn1ncc(-c2nc(NC3CCC(NCCCCCCCOC(=O)NC(C)(C)C)CC3)ncc2Cl)c1CC1CC1
• InChI: InChI=1S/C30H48ClN7O2/c1-30(2,3)37-29(39)40-17-9-7-5-6-8-16-32-22-12-14-23(15-13-22)35-28-33-20-25(31)27(36-28)24-19-34-38(4)26(24)18-21-10-11-21/h19-23,32H,5-18H2,1-4H3,(H,37,39)(H,33,35,36)
• InChIKey: CLIPXKLAZLPZSB-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 105.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.21
LogP ≤ 5	6.27
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 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate?

The IUPAC name of 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate (CID 153449874) is 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate.

What is the SMILES notation for 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate?

The canonical SMILES for 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate is Cn1ncc(-c2nc(NC3CCC(NCCCCCCCOC(=O)NC(C)(C)C)CC3)ncc2Cl)c1CC1CC1.

What is the InChIKey of 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate?

The InChIKey is CLIPXKLAZLPZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H48ClN7O2/c1-30(2,3)37-29(39)40-17-9-7-5-6-8-16-32-22-12-14-23(15-13-22)35-28-33-20-25(31)27(36-28)24-19-34-38(4)26(24)18-21-10-11-21/h19-23,32H,5-18H2,1-4H3,(H,37,39)(H,33,35,36).

What are the key properties of 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate?

7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate has a molecular weight of 574.21 g/mol, XLogP of 6.27, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4-[[5-chloro-4-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]pyrimidin-2-yl]amino]cyclohexyl]amino]heptyl N-tert-butylcarbamate is sourced from PubChem (CID 153449874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).