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

C71H66N24O6S3 — CID 158282839

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

4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane (PubChem CID 158282839) has the molecular formula C71H66N24O6S3 and a molecular weight of 1447.67 g/mol. Its IUPAC name is 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane.

Molecular Properties

• Compound Name: 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane
• PubChem CID: 158282839
• Molecular Formula: C71H66N24O6S3
• Molecular Weight: 1447.67 g/mol
• Exact Mass: 1446.48
• IUPAC Name: 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane
• SMILES: C.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ns4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ccns4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cncs4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C24H22N8O2S.2C23H20N8O2S.CH4/c1-3-4-19(33)31-10-9-17(12-31)32-23-20(22(25)26-13-27-23)21(29-32)15-5-7-16(8-6-15)24(34)28-18-11-14(2)30-35-18;1-2-3-18(32)30-11-9-16(12-30)31-22-19(21(24)25-13-26-22)20(29-31)14-4-6-15(7-5-14)23(33)28-17-8-10-27-34-17;1-2-3-18(32)30-9-8-16(11-30)31-22-19(21(24)26-12-27-22)20(29-31)14-4-6-15(7-5-14)23(33)28-17-10-25-13-34-17;/h5-8,11,13,17H,9-10,12H2,1-2H3,(H,28,34)(H2,25,26,27);4-8,10,13,16H,9,11-12H2,1H3,(H,28,33)(H2,24,25,26);4-7,10,12-13,16H,8-9,11H2,1H3,(H,28,33)(H2,24,26,27);1H4
• InChIKey: GKKLSOSJTXBTOR-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 395.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1447.67
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

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

The IUPAC name of 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane (CID 158282839) is 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane.

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

The canonical SMILES for 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane is C.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cc(C)ns4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ccns4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4cncs4)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-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane?

The InChIKey is GKKLSOSJTXBTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2S.2C23H20N8O2S.CH4/c1-3-4-19(33)31-10-9-17(12-31)32-23-20(22(25)26-13-27-23)21(29-32)15-5-7-16(8-6-15)24(34)28-18-11-14(2)30-35-18;1-2-3-18(32)30-11-9-16(12-30)31-22-19(21(24)25-13-26-22)20(29-31)14-4-6-15(7-5-14)23(33)28-17-8-10-27-34-17;1-2-3-18(32)30-9-8-16(11-30)31-22-19(21(24)26-12-27-22)20(29-31)14-4-6-15(7-5-14)23(33)28-17-10-25-13-34-17;/h5-8,11,13,17H,9-10,12H2,1-2H3,(H,28,34)(H2,25,26,27);4-8,10,13,16H,9,11-12H2,1H3,(H,28,33)(H2,24,25,26);4-7,10,12-13,16H,8-9,11H2,1H3,(H,28,33)(H2,24,26,27);1H4.

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

4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane has a molecular weight of 1447.67 g/mol, XLogP of 8.69, 12 rotatable bonds, 6 hydrogen bond donors, and 27 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-(3-methyl-1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,2-thiazol-5-yl)benzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-5-yl)benzamide;methane is sourced from PubChem (CID 158282839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).