4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide

C94H84N32O8S2 — CID 158356534

About 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide

4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 158356534) has the molecular formula C94H84N32O8S2 and a molecular weight of 1854.06 g/mol. Its IUPAC name is 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(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-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
• PubChem CID: 158356534
• Molecular Formula: C94H84N32O8S2
• Molecular Weight: 1854.06 g/mol
• Exact Mass: 1852.66
• IUPAC Name: 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
• SMILES: C=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C25H22N8O2.C24H22N8O2.C23H20N8O2S.C22H20N8O2S/c1-2-5-20(34)32-13-11-18(14-32)33-24-21(23(26)28-15-29-24)22(31-33)16-7-9-17(10-8-16)25(35)30-19-6-3-4-12-27-19;1-2-19(33)31-12-10-17(13-31)32-23-20(22(25)27-14-28-23)21(30-32)15-6-8-16(9-7-15)24(34)29-18-5-3-4-11-26-18;1-2-3-17(32)30-10-8-16(12-30)31-21-18(20(24)26-13-27-21)19(29-31)14-4-6-15(7-5-14)22(33)28-23-25-9-11-34-23;1-2-16(31)29-9-7-15(11-29)30-20-17(19(23)25-12-26-20)18(28-30)13-3-5-14(6-4-13)21(32)27-22-24-8-10-33-22/h3-4,6-10,12,15,18H,11,13-14H2,1H3,(H2,26,28,29)(H,27,30,35);2-9,11,14,17H,1,10,12-13H2,(H2,25,27,28)(H,26,29,34);4-7,9,11,13,16H,8,10,12H2,1H3,(H2,24,26,27)(H,25,28,33);2-6,8,10,12,15H,1,7,9,11H2,(H2,23,25,26)(H,24,27,32)
• InChIKey: GSYFSUYHYVWNRC-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 527.68 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 34
• Rotatable Bonds: 18
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1854.06
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(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-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide (CID 158356534) is 4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(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-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(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-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide is C=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4nccs4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1.CC#CC(=O)N1CCC(n2nc(-c3ccc(C(=O)Nc4nccs4)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-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide?

The InChIKey is GSYFSUYHYVWNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2.C24H22N8O2.C23H20N8O2S.C22H20N8O2S/c1-2-5-20(34)32-13-11-18(14-32)33-24-21(23(26)28-15-29-24)22(31-33)16-7-9-17(10-8-16)25(35)30-19-6-3-4-12-27-19;1-2-19(33)31-12-10-17(13-31)32-23-20(22(25)27-14-28-23)21(30-32)15-6-8-16(9-7-15)24(34)29-18-5-3-4-11-26-18;1-2-3-17(32)30-10-8-16(12-30)31-21-18(20(24)26-13-27-21)19(29-31)14-4-6-15(7-5-14)22(33)28-23-25-9-11-34-23;1-2-16(31)29-9-7-15(11-29)30-20-17(19(23)25-12-26-20)18(28-30)13-3-5-14(6-4-13)21(32)27-22-24-8-10-33-22/h3-4,6-10,12,15,18H,11,13-14H2,1H3,(H2,26,28,29)(H,27,30,35);2-9,11,14,17H,1,10,12-13H2,(H2,25,27,28)(H,26,29,34);4-7,9,11,13,16H,8,10,12H2,1H3,(H2,24,26,27)(H,25,28,33);2-6,8,10,12,15H,1,7,9,11H2,(H2,23,25,26)(H,24,27,32).

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

4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 1854.06 g/mol, XLogP of 10.53, 18 rotatable bonds, 8 hydrogen bond donors, and 34 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-pyridin-2-ylbenzamide;4-[4-amino-1-(1-but-2-ynoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 158356534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).