N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide

C24H29BrClN5O — CID 21068045

About N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide (PubChem CID 21068045) has the molecular formula C24H29BrClN5O and a molecular weight of 518.89 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide
• PubChem CID: 21068045
• Molecular Formula: C24H29BrClN5O
• Molecular Weight: 518.89 g/mol
• Exact Mass: 517.12
• IUPAC Name: N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide
• SMILES: O=C(CC1CCCCC1)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
• InChI: InChI=1S/C24H29BrClN5O/c25-19-16-29-31-22(15-21(30-24(19)31)18-10-4-5-11-20(18)26)27-12-6-7-13-28-23(32)14-17-8-2-1-3-9-17/h4-5,10-11,15-17,27H,1-3,6-9,12-14H2,(H,28,32)
• InChIKey: BTFZHTSIROSFBM-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 71.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.89
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide?

The IUPAC name of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide (CID 21068045) is N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide.

What is the SMILES notation for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide?

The canonical SMILES for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide is O=C(CC1CCCCC1)NCCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.

What is the InChIKey of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide?

The InChIKey is BTFZHTSIROSFBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN5O/c25-19-16-29-31-22(15-21(30-24(19)31)18-10-4-5-11-20(18)26)27-12-6-7-13-28-23(32)14-17-8-2-1-3-9-17/h4-5,10-11,15-17,27H,1-3,6-9,12-14H2,(H,28,32).

What are the key properties of N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide?

N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide has a molecular weight of 518.89 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-2-cyclohexylacetamide is sourced from PubChem (CID 21068045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).