N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide

C27H24BrClN6O2 — CID 21067912

About N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 21067912) has the molecular formula C27H24BrClN6O2 and a molecular weight of 579.89 g/mol. Its IUPAC name is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• PubChem CID: 21067912
• Molecular Formula: C27H24BrClN6O2
• Molecular Weight: 579.89 g/mol
• Exact Mass: 578.08
• IUPAC Name: N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2ccccc2)c1C(=O)N(C)CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12
• InChI: InChI=1S/C27H24BrClN6O2/c1-17-24(25(33-37-17)18-9-4-3-5-10-18)27(36)34(2)14-8-13-30-23-15-22(19-11-6-7-12-21(19)29)32-26-20(28)16-31-35(23)26/h3-7,9-12,15-16,30H,8,13-14H2,1-2H3
• InChIKey: UIBPKLCYPLRNHD-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 88.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.89
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 21067912) is N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)N(C)CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12.

What is the InChIKey of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide?

The InChIKey is UIBPKLCYPLRNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrClN6O2/c1-17-24(25(33-37-17)18-9-4-3-5-10-18)27(36)34(2)14-8-13-30-23-15-22(19-11-6-7-12-21(19)29)32-26-20(28)16-31-35(23)26/h3-7,9-12,15-16,30H,8,13-14H2,1-2H3.

What are the key properties of N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide?

N-[3-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]propyl]-N,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 579.89 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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,5-dimethyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 21067912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).