4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide

C29H35N9O — CID 123421452

About 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 123421452) has the molecular formula C29H35N9O and a molecular weight of 525.66 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 123421452
• Molecular Formula: C29H35N9O
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.30
• IUPAC Name: 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: Cc1ccnc(NC(=O)c2ccc(-c3nn(C4CCCN(CC=CCN(C)C)C4)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C29H35N9O/c1-20-12-13-31-24(17-20)34-29(39)22-10-8-21(9-11-22)26-25-27(30)32-19-33-28(25)38(35-26)23-7-6-16-37(18-23)15-5-4-14-36(2)3/h4-5,8-13,17,19,23H,6-7,14-16,18H2,1-3H3,(H2,30,32,33)(H,31,34,39)
• InChIKey: WESHJLYYCQZHLM-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 118.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 123421452) is 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(-c3nn(C4CCCN(CC=CCN(C)C)C4)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is WESHJLYYCQZHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N9O/c1-20-12-13-31-24(17-20)34-29(39)22-10-8-21(9-11-22)26-25-27(30)32-19-33-28(25)38(35-26)23-7-6-16-37(18-23)15-5-4-14-36(2)3/h4-5,8-13,17,19,23H,6-7,14-16,18H2,1-3H3,(H2,30,32,33)(H,31,34,39).

What are the key properties of 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 525.66 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-[4-(dimethylamino)but-2-enyl]piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 123421452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).