1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone

C32H29BrClN5O — CID 21065368

About 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone (PubChem CID 21065368) has the molecular formula C32H29BrClN5O and a molecular weight of 614.98 g/mol. Its IUPAC name is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone.

Molecular Properties

• Compound Name: 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone
• PubChem CID: 21065368
• Molecular Formula: C32H29BrClN5O
• Molecular Weight: 614.98 g/mol
• Exact Mass: 613.12
• IUPAC Name: 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone
• SMILES: O=C(C(c1ccccc1)c1ccccc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C32H29BrClN5O/c33-26-20-36-39-29(18-28(37-31(26)39)25-15-7-8-16-27(25)34)35-19-22-10-9-17-38(21-22)32(40)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,18,20,22,30,35H,9-10,17,19,21H2
• InChIKey: XEROCLBNZLMVOT-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.98
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone?

The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone (CID 21065368) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone.

What is the SMILES notation for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone?

The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone is O=C(C(c1ccccc1)c1ccccc1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.

What is the InChIKey of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone?

The InChIKey is XEROCLBNZLMVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrClN5O/c33-26-20-36-39-29(18-28(37-31(26)39)25-15-7-8-16-27(25)34)35-19-22-10-9-17-38(21-22)32(40)30(23-11-3-1-4-12-23)24-13-5-2-6-14-24/h1-8,11-16,18,20,22,30,35H,9-10,17,19,21H2.

What are the key properties of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone?

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone has a molecular weight of 614.98 g/mol, XLogP of 7.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2,2-diphenylethanone is sourced from PubChem (CID 21065368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).