N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine

C25H23BrClN5O — CID 21068443

About N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine

N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine (PubChem CID 21068443) has the molecular formula C25H23BrClN5O and a molecular weight of 524.85 g/mol. Its IUPAC name is N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine
• PubChem CID: 21068443
• Molecular Formula: C25H23BrClN5O
• Molecular Weight: 524.85 g/mol
• Exact Mass: 523.08
• IUPAC Name: N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine
• SMILES: CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Cc1cc2ccccc2o1
• InChI: InChI=1S/C25H23BrClN5O/c1-31(16-18-13-17-7-2-5-10-23(17)33-18)12-6-11-28-24-14-22(19-8-3-4-9-21(19)27)30-25-20(26)15-29-32(24)25/h2-5,7-10,13-15,28H,6,11-12,16H2,1H3
• InChIKey: NWBQOZAZCKURAD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 58.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.85
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine?

The IUPAC name of N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine (CID 21068443) is N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine.

What is the SMILES notation for N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine?

The canonical SMILES for N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)Cc1cc2ccccc2o1.

What is the InChIKey of N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine?

The InChIKey is NWBQOZAZCKURAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrClN5O/c1-31(16-18-13-17-7-2-5-10-23(17)33-18)12-6-11-28-24-14-22(19-8-3-4-9-21(19)27)30-25-20(26)15-29-32(24)25/h2-5,7-10,13-15,28H,6,11-12,16H2,1H3.

What are the key properties of N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine?

N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine has a molecular weight of 524.85 g/mol, XLogP of 6.49, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(1-benzofuran-2-ylmethyl)-N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 21068443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).