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

C24H20BrClN6O — CID 21067752

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

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide (PubChem CID 21067752) has the molecular formula C24H20BrClN6O and a molecular weight of 523.82 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide
• PubChem CID: 21067752
• Molecular Formula: C24H20BrClN6O
• Molecular Weight: 523.82 g/mol
• Exact Mass: 522.06
• IUPAC Name: N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide
• SMILES: O=C(NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1c[nH]c2ccccc12
• InChI: InChI=1S/C24H20BrClN6O/c25-18-14-30-32-22(12-21(31-23(18)32)16-7-1-3-8-19(16)26)27-10-5-11-28-24(33)17-13-29-20-9-4-2-6-15(17)20/h1-4,6-9,12-14,27,29H,5,10-11H2,(H,28,33)
• InChIKey: YAQYYYQBYRBHLM-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 87.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.82
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
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]-1H-indole-3-carboxamide?

The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide (CID 21067752) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide.

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

The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide is O=C(NCCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)c1c[nH]c2ccccc12.

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

The InChIKey is YAQYYYQBYRBHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrClN6O/c25-18-14-30-32-22(12-21(31-23(18)32)16-7-1-3-8-19(16)26)27-10-5-11-28-24(33)17-13-29-20-9-4-2-6-15(17)20/h1-4,6-9,12-14,27,29H,5,10-11H2,(H,28,33).

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

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-1H-indole-3-carboxamide has a molecular weight of 523.82 g/mol, XLogP of 5.53, 7 rotatable bonds, 3 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]-1H-indole-3-carboxamide is sourced from PubChem (CID 21067752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).