[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone

C26H22BrClN6O — CID 21066212

About [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone

[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone (PubChem CID 21066212) has the molecular formula C26H22BrClN6O and a molecular weight of 549.86 g/mol. Its IUPAC name is [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone
• PubChem CID: 21066212
• Molecular Formula: C26H22BrClN6O
• Molecular Weight: 549.86 g/mol
• Exact Mass: 548.07
• IUPAC Name: [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone
• SMILES: O=C(c1ccc2[nH]ccc2c1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1
• InChI: InChI=1S/C26H22BrClN6O/c27-20-15-30-34-24(14-23(32-25(20)34)19-3-1-2-4-21(19)28)31-18-8-11-33(12-9-18)26(35)17-5-6-22-16(13-17)7-10-29-22/h1-7,10,13-15,18,29,31H,8-9,11-12H2
• InChIKey: JGUFJIGJUGTTBV-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 78.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.86
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone?

The IUPAC name of [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone (CID 21066212) is [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone.

What is the SMILES notation for [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone?

The canonical SMILES for [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone is O=C(c1ccc2[nH]ccc2c1)N1CCC(Nc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.

What is the InChIKey of [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone?

The InChIKey is JGUFJIGJUGTTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrClN6O/c27-20-15-30-34-24(14-23(32-25(20)34)19-3-1-2-4-21(19)28)31-18-8-11-33(12-9-18)26(35)17-5-6-22-16(13-17)7-10-29-22/h1-7,10,13-15,18,29,31H,8-9,11-12H2.

What are the key properties of [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone?

[4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone has a molecular weight of 549.86 g/mol, XLogP of 6.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-bromo-5-(2-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]piperidin-1-yl]-(1H-indol-5-yl)methanone is sourced from PubChem (CID 21066212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).