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

C20H23BrClN5 — CID 21068400

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

N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine (PubChem CID 21068400) has the molecular formula C20H23BrClN5 and a molecular weight of 448.80 g/mol. Its IUPAC name is N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine.

Molecular Properties

• Compound Name: N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine
• PubChem CID: 21068400
• Molecular Formula: C20H23BrClN5
• Molecular Weight: 448.80 g/mol
• Exact Mass: 447.08
• IUPAC Name: N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine
• SMILES: CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C1CCC1
• InChI: InChI=1S/C20H23BrClN5/c1-26(14-6-4-7-14)11-5-10-23-19-12-18(15-8-2-3-9-17(15)22)25-20-16(21)13-24-27(19)20/h2-3,8-9,12-14,23H,4-7,10-11H2,1H3
• InChIKey: IJHVQWXKYHXFSG-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 45.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.80
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
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-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine?

The IUPAC name of N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine (CID 21068400) is N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine.

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

The canonical SMILES for N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine is CN(CCCNc1cc(-c2ccccc2Cl)nc2c(Br)cnn12)C1CCC1.

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

The InChIKey is IJHVQWXKYHXFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrClN5/c1-26(14-6-4-7-14)11-5-10-23-19-12-18(15-8-2-3-9-17(15)22)25-20-16(21)13-24-27(19)20/h2-3,8-9,12-14,23H,4-7,10-11H2,1H3.

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

N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine has a molecular weight of 448.80 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-N'-cyclobutyl-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 21068400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).