1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone

C26H23BrCl3N5O — CID 21065367

About 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone (PubChem CID 21065367) has the molecular formula C26H23BrCl3N5O and a molecular weight of 607.77 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-(2,4-dichlorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
• PubChem CID: 21065367
• Molecular Formula: C26H23BrCl3N5O
• Molecular Weight: 607.77 g/mol
• Exact Mass: 605.02
• IUPAC Name: 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone
• SMILES: O=C(Cc1ccc(Cl)cc1Cl)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C26H23BrCl3N5O/c27-20-14-32-35-24(12-23(33-26(20)35)19-5-1-2-6-21(19)29)31-13-16-4-3-9-34(15-16)25(36)10-17-7-8-18(28)11-22(17)30/h1-2,5-8,11-12,14,16,31H,3-4,9-10,13,15H2
• InChIKey: OUBZHIIHZVAMMQ-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.77
LogP ≤ 5	7.01
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-(2,4-dichlorophenyl)ethanone?

The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone (CID 21065367) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone.

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-(2,4-dichlorophenyl)ethanone?

The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone is O=C(Cc1ccc(Cl)cc1Cl)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-(2,4-dichlorophenyl)ethanone?

The InChIKey is OUBZHIIHZVAMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrCl3N5O/c27-20-14-32-35-24(12-23(33-26(20)35)19-5-1-2-6-21(19)29)31-13-16-4-3-9-34(15-16)25(36)10-17-7-8-18(28)11-22(17)30/h1-2,5-8,11-12,14,16,31H,3-4,9-10,13,15H2.

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-(2,4-dichlorophenyl)ethanone?

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone has a molecular weight of 607.77 g/mol, XLogP of 7.01, 6 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-(2,4-dichlorophenyl)ethanone is sourced from PubChem (CID 21065367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).