3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide

C26H25BrCl2N6O — CID 21065996

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

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide (PubChem CID 21065996) has the molecular formula C26H25BrCl2N6O and a molecular weight of 588.34 g/mol. Its IUPAC name is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
• PubChem CID: 21065996
• Molecular Formula: C26H25BrCl2N6O
• Molecular Weight: 588.34 g/mol
• Exact Mass: 586.07
• IUPAC Name: 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide
• SMILES: O=C(NCc1ccccc1Cl)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C26H25BrCl2N6O/c27-20-15-32-35-24(12-23(33-25(20)35)19-8-2-4-10-22(19)29)30-13-17-6-5-11-34(16-17)26(36)31-14-18-7-1-3-9-21(18)28/h1-4,7-10,12,15,17,30H,5-6,11,13-14,16H2,(H,31,36)
• InChIKey: IIUSBYVFSSQLAZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 74.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.34
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide (CID 21065996) is 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide.

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

The canonical SMILES for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide is O=C(NCc1ccccc1Cl)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1.

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

The InChIKey is IIUSBYVFSSQLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrCl2N6O/c27-20-15-32-35-24(12-23(33-25(20)35)19-8-2-4-10-22(19)29)30-13-17-6-5-11-34(16-17)26(36)31-14-18-7-1-3-9-21(18)28/h1-4,7-10,12,15,17,30H,5-6,11,13-14,16H2,(H,31,36).

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

3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide has a molecular weight of 588.34 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-N-[(2-chlorophenyl)methyl]piperidine-1-carboxamide is sourced from PubChem (CID 21065996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).