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

C25H26BrN5O3 — CID 142870315

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

N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide (PubChem CID 142870315) has the molecular formula C25H26BrN5O3 and a molecular weight of 524.42 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide.

Molecular Properties

• Compound Name: N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide
• PubChem CID: 142870315
• Molecular Formula: C25H26BrN5O3
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.12
• IUPAC Name: N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide
• SMILES: O=C(CCOc1ccccc1)NCCCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12
• InChI: InChI=1S/C25H26BrN5O3/c26-20-17-29-31-23(16-21(30-25(20)31)19-10-4-5-11-22(19)32)27-13-6-7-14-28-24(33)12-15-34-18-8-2-1-3-9-18/h1-5,8-11,16-17,27,32H,6-7,12-15H2,(H,28,33)
• InChIKey: NDWOQAIYYDJGTL-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 100.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
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-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide?

The IUPAC name of N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide (CID 142870315) is N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide.

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

The canonical SMILES for N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide is O=C(CCOc1ccccc1)NCCCCNc1cc(-c2ccccc2O)nc2c(Br)cnn12.

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

The InChIKey is NDWOQAIYYDJGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrN5O3/c26-20-17-29-31-23(16-21(30-25(20)31)19-10-4-5-11-22(19)32)27-13-6-7-14-28-24(33)12-15-34-18-8-2-1-3-9-18/h1-5,8-11,16-17,27,32H,6-7,12-15H2,(H,28,33).

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

N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide has a molecular weight of 524.42 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]butyl]-3-phenoxypropanamide is sourced from PubChem (CID 142870315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).