N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide

C28H23BrN6O3 — CID 142870937

About N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide

N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide (PubChem CID 142870937) has the molecular formula C28H23BrN6O3 and a molecular weight of 571.44 g/mol. Its IUPAC name is N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide.

Molecular Properties

• Compound Name: N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide
• PubChem CID: 142870937
• Molecular Formula: C28H23BrN6O3
• Molecular Weight: 571.44 g/mol
• Exact Mass: 570.10
• IUPAC Name: N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide
• SMILES: C=CNOc1ccc(C(=O)Nc2cccc(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)c2)cc1
• InChI: InChI=1S/C28H23BrN6O3/c1-2-32-38-21-12-10-19(11-13-21)28(37)33-20-7-5-6-18(14-20)16-30-26-15-24(22-8-3-4-9-25(22)36)34-27-23(29)17-31-35(26)27/h2-15,17,30,32,36H,1,16H2,(H,33,37)
• InChIKey: PXDWSRCAOXSYKZ-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 112.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide?

The IUPAC name of N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide (CID 142870937) is N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide.

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

The canonical SMILES for N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide is C=CNOc1ccc(C(=O)Nc2cccc(CNc3cc(-c4ccccc4O)nc4c(Br)cnn34)c2)cc1.

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

The InChIKey is PXDWSRCAOXSYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrN6O3/c1-2-32-38-21-12-10-19(11-13-21)28(37)33-20-7-5-6-18(14-20)16-30-26-15-24(22-8-3-4-9-25(22)36)34-27-23(29)17-31-35(26)27/h2-15,17,30,32,36H,1,16H2,(H,33,37).

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

N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide has a molecular weight of 571.44 g/mol, XLogP of 5.76, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[3-bromo-5-(2-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-4-(ethenylamino)oxybenzamide is sourced from PubChem (CID 142870937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).