4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

C50H46N16O4S — CID 161215730

About 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide

4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (PubChem CID 161215730) has the molecular formula C50H46N16O4S and a molecular weight of 967.09 g/mol. Its IUPAC name is 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 161215730
• Molecular Formula: C50H46N16O4S
• Molecular Weight: 967.09 g/mol
• Exact Mass: 966.36
• IUPAC Name: 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide
• SMILES: CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C26H24N8O2.C24H22N8O2S/c1-3-4-21(35)33-12-10-19(14-33)34-25-22(24(27)29-15-30-25)23(32-34)17-5-7-18(8-6-17)26(36)31-20-13-16(2)9-11-28-20;1-3-4-18(33)31-10-9-17(12-31)32-22-19(21(25)27-13-28-22)20(30-32)15-5-7-16(8-6-15)23(34)29-24-26-11-14(2)35-24/h5-9,11,13,15,19H,10,12,14H2,1-2H3,(H2,27,29,30)(H,28,31,36);5-8,11,13,17H,9-10,12H2,1-2H3,(H2,25,27,28)(H,26,29,34)
• InChIKey: UWVLBKCZCWGVNJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 263.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.09
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide (CID 161215730) is 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide.

What is the SMILES notation for 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The canonical SMILES for 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ccn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ncc(C)s4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is UWVLBKCZCWGVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O2.C24H22N8O2S/c1-3-4-21(35)33-12-10-19(14-33)34-25-22(24(27)29-15-30-25)23(32-34)17-5-7-18(8-6-17)26(36)31-20-13-16(2)9-11-28-20;1-3-4-18(33)31-10-9-17(12-31)32-22-19(21(25)27-13-28-22)20(30-32)15-5-7-16(8-6-15)23(34)29-24-26-11-14(2)35-24/h5-9,11,13,15,19H,10,12,14H2,1-2H3,(H2,27,29,30)(H,28,31,36);5-8,11,13,17H,9-10,12H2,1-2H3,(H2,25,27,28)(H,26,29,34).

What are the key properties of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide?

4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 967.09 g/mol, XLogP of 5.72, 8 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 161215730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).