3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide

C29H34BrN9O — CID 67162514

About 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide

3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide (PubChem CID 67162514) has the molecular formula C29H34BrN9O and a molecular weight of 604.56 g/mol. Its IUPAC name is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide.

Molecular Properties

• Compound Name: 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide
• PubChem CID: 67162514
• Molecular Formula: C29H34BrN9O
• Molecular Weight: 604.56 g/mol
• Exact Mass: 603.21
• IUPAC Name: 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide
• SMILES: Cc1c(NCCN2CCCC2)cc(C(=O)Nc2ccccc2)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1
• InChI: InChI=1S/C29H34BrN9O/c1-20-23(31-9-12-37-10-5-6-11-37)17-21(29(40)34-22-7-3-2-4-8-22)18-24(20)38-13-15-39(16-14-38)28-25-26(30)35-36-27(25)32-19-33-28/h2-4,7-8,17-19,31H,5-6,9-16H2,1H3,(H,34,40)(H,32,33,35,36)
• InChIKey: CSWJHPQUGVGBIV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 105.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide?

The IUPAC name of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide (CID 67162514) is 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide.

What is the SMILES notation for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide?

The canonical SMILES for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide is Cc1c(NCCN2CCCC2)cc(C(=O)Nc2ccccc2)cc1N1CCN(c2ncnc3n[nH]c(Br)c23)CC1.

What is the InChIKey of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide?

The InChIKey is CSWJHPQUGVGBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34BrN9O/c1-20-23(31-9-12-37-10-5-6-11-37)17-21(29(40)34-22-7-3-2-4-8-22)18-24(20)38-13-15-39(16-14-38)28-25-26(30)35-36-27(25)32-19-33-28/h2-4,7-8,17-19,31H,5-6,9-16H2,1H3,(H,34,40)(H,32,33,35,36).

What are the key properties of 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide?

3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide has a molecular weight of 604.56 g/mol, XLogP of 4.51, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-bromo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-methyl-N-phenyl-5-(2-pyrrolidin-1-ylethylamino)benzamide is sourced from PubChem (CID 67162514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).