3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

C30H33N7O2 — CID 78073258

About 3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide

3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide (PubChem CID 78073258) has the molecular formula C30H33N7O2 and a molecular weight of 523.64 g/mol. Its IUPAC name is 3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
• PubChem CID: 78073258
• Molecular Formula: C30H33N7O2
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.27
• IUPAC Name: 3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
• SMILES: CC=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C30H33N7O2/c1-4-7-25(38)36-15-6-10-24(17-36)37-29-26(28(31)32-18-33-29)27(35-37)21-8-5-9-22(16-21)30(39)34-23-13-11-20(12-14-23)19(2)3/h4-5,7-9,11-14,16,18-19,24H,6,10,15,17H2,1-3H3,(H,34,39)(H2,31,32,33)
• InChIKey: UVGDWWAPGZJHQN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 119.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?

The IUPAC name of 3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide (CID 78073258) is 3-[4-amino-1-(1-but-2-enoylpiperidin-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-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?

The canonical SMILES for 3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide is CC=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)cc4)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?

The InChIKey is UVGDWWAPGZJHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2/c1-4-7-25(38)36-15-6-10-24(17-36)37-29-26(28(31)32-18-33-29)27(35-37)21-8-5-9-22(16-21)30(39)34-23-13-11-20(12-14-23)19(2)3/h4-5,7-9,11-14,16,18-19,24H,6,10,15,17H2,1-3H3,(H,34,39)(H2,31,32,33).

What are the key properties of 3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide?

3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide has a molecular weight of 523.64 g/mol, XLogP of 5.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-amino-1-(1-but-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 78073258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).