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

C31H33BrClN5O — CID 21065375

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

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopentyl-2-phenylethanone (PubChem CID 21065375) has the molecular formula C31H33BrClN5O and a molecular weight of 607.00 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-cyclopentyl-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopentyl-2-phenylethanone
• PubChem CID: 21065375
• Molecular Formula: C31H33BrClN5O
• Molecular Weight: 607.00 g/mol
• Exact Mass: 605.16
• IUPAC Name: 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopentyl-2-phenylethanone
• SMILES: O=C(C(c1ccccc1)C1CCCC1)N1CCCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)C1
• InChI: InChI=1S/C31H33BrClN5O/c32-25-19-35-38-28(17-27(36-30(25)38)24-14-6-7-15-26(24)33)34-18-21-9-8-16-37(20-21)31(39)29(23-12-4-5-13-23)22-10-2-1-3-11-22/h1-3,6-7,10-11,14-15,17,19,21,23,29,34H,4-5,8-9,12-13,16,18,20H2
• InChIKey: NKPIJXRTULPSSU-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.00
LogP ≤ 5	7.44
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-cyclopentyl-2-phenylethanone?

The IUPAC name of 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopentyl-2-phenylethanone (CID 21065375) is 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopentyl-2-phenylethanone.

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-cyclopentyl-2-phenylethanone?

The canonical SMILES for 1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopentyl-2-phenylethanone is O=C(C(c1ccccc1)C1CCCC1)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-cyclopentyl-2-phenylethanone?

The InChIKey is NKPIJXRTULPSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BrClN5O/c32-25-19-35-38-28(17-27(36-30(25)38)24-14-6-7-15-26(24)33)34-18-21-9-8-16-37(20-21)31(39)29(23-12-4-5-13-23)22-10-2-1-3-11-22/h1-3,6-7,10-11,14-15,17,19,21,23,29,34H,4-5,8-9,12-13,16,18,20H2.

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-cyclopentyl-2-phenylethanone?

1-[3-[[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]piperidin-1-yl]-2-cyclopentyl-2-phenylethanone has a molecular weight of 607.00 g/mol, XLogP of 7.44, 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-cyclopentyl-2-phenylethanone is sourced from PubChem (CID 21065375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).