3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

C34H41N9O2 — CID 71457314

About 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 71457314) has the molecular formula C34H41N9O2 and a molecular weight of 607.76 g/mol. Its IUPAC name is 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
• PubChem CID: 71457314
• Molecular Formula: C34H41N9O2
• Molecular Weight: 607.76 g/mol
• Exact Mass: 607.34
• IUPAC Name: 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
• SMILES: CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCNCC5)C4)c4ncnc(N)c34)c2)cc1
• InChI: InChI=1S/C34H41N9O2/c1-23(2)24-10-12-27(13-11-24)39-34(45)26-7-3-6-25(20-26)31-30-32(35)37-22-38-33(30)43(40-31)28-8-4-17-42(21-28)29(44)9-5-16-41-18-14-36-15-19-41/h3,5-7,9-13,20,22-23,28,36H,4,8,14-19,21H2,1-2H3,(H,39,45)(H2,35,37,38)/b9-5+/t28-/m1/s1
• InChIKey: LPJKMUHMDOACCC-LZABFTAWSA-N
• XLogP: 4.08
• TPSA: 134.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.76
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?

The IUPAC name of 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide (CID 71457314) is 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide.

What is the SMILES notation for 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?

The canonical SMILES for 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide is CC(C)c1ccc(NC(=O)c2cccc(-c3nn([C@@H]4CCCN(C(=O)/C=C/CN5CCNCC5)C4)c4ncnc(N)c34)c2)cc1.

What is the InChIKey of 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?

The InChIKey is LPJKMUHMDOACCC-LZABFTAWSA-N. The full InChI is InChI=1S/C34H41N9O2/c1-23(2)24-10-12-27(13-11-24)39-34(45)26-7-3-6-25(20-26)31-30-32(35)37-22-38-33(30)43(40-31)28-8-4-17-42(21-28)29(44)9-5-16-41-18-14-36-15-19-41/h3,5-7,9-13,20,22-23,28,36H,4,8,14-19,21H2,1-2H3,(H,39,45)(H2,35,37,38)/b9-5+/t28-/m1/s1.

What are the key properties of 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?

3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 607.76 g/mol, XLogP of 4.08, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-[(3R)-1-[(E)-4-piperazin-1-ylbut-2-enoyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 71457314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).