3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C21H16BrClN6 — CID 21066924

About 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 21066924) has the molecular formula C21H16BrClN6 and a molecular weight of 467.76 g/mol. Its IUPAC name is 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• PubChem CID: 21066924
• Molecular Formula: C21H16BrClN6
• Molecular Weight: 467.76 g/mol
• Exact Mass: 466.03
• IUPAC Name: 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
• SMILES: Cc1nc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)cc2[nH]1
• InChI: InChI=1S/C21H16BrClN6/c1-12-26-17-7-6-13(8-19(17)27-12)10-24-20-9-18(14-4-2-3-5-16(14)23)28-21-15(22)11-25-29(20)21/h2-9,11,24H,10H2,1H3,(H,26,27)
• InChIKey: JHOWNDUQRRXEMU-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 70.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.76
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The IUPAC name of 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 21066924) is 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

What is the SMILES notation for 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The canonical SMILES for 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is Cc1nc2ccc(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)cc2[nH]1.

What is the InChIKey of 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

The InChIKey is JHOWNDUQRRXEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN6/c1-12-26-17-7-6-13(8-19(17)27-12)10-24-20-9-18(14-4-2-3-5-16(14)23)28-21-15(22)11-25-29(20)21/h2-9,11,24H,10H2,1H3,(H,26,27).

What are the key properties of 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?

3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 467.76 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-(2-chlorophenyl)-N-[(2-methyl-3H-benzimidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 21066924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).