N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide

C28H29BrClN5O — CID 21067920

About N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide (PubChem CID 21067920) has the molecular formula C28H29BrClN5O and a molecular weight of 566.93 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
• PubChem CID: 21067920
• Molecular Formula: C28H29BrClN5O
• Molecular Weight: 566.93 g/mol
• Exact Mass: 565.12
• IUPAC Name: N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide
• SMILES: CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)C1(c2ccccc2)CCCC1
• InChI: InChI=1S/C28H29BrClN5O/c1-34(27(36)28(14-7-8-15-28)20-10-3-2-4-11-20)17-9-16-31-25-18-24(21-12-5-6-13-23(21)30)33-26-22(29)19-32-35(25)26/h2-6,10-13,18-19,31H,7-9,14-17H2,1H3
• InChIKey: WMBJZZRWWAODBA-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.93
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
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-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide?

The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide (CID 21067920) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide.

What is the SMILES notation for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide?

The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C(=O)C1(c2ccccc2)CCCC1.

What is the InChIKey of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide?

The InChIKey is WMBJZZRWWAODBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN5O/c1-34(27(36)28(14-7-8-15-28)20-10-3-2-4-11-20)17-9-16-31-25-18-24(21-12-5-6-13-23(21)30)33-26-22(29)19-32-35(25)26/h2-6,10-13,18-19,31H,7-9,14-17H2,1H3.

What are the key properties of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide?

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide has a molecular weight of 566.93 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N-methyl-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 21067920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).