4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid

C52H50N16O7 — CID 158977884

About 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid

4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid (PubChem CID 158977884) has the molecular formula C52H50N16O7 and a molecular weight of 1011.08 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid
• PubChem CID: 158977884
• Molecular Formula: C52H50N16O7
• Molecular Weight: 1011.08 g/mol
• Exact Mass: 1010.40
• IUPAC Name: 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid
• SMILES: COCC#CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1.COCC#CC(=O)O.Nc1ncnc2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1)nn2[C@@H]1CCNC1
• InChI: InChI=1S/C26H24N8O3.C21H20N8O.C5H6O3/c1-37-14-4-6-21(35)33-13-11-19(15-33)34-25-22(24(27)29-16-30-25)23(32-34)17-7-9-18(10-8-17)26(36)31-20-5-2-3-12-28-20;22-19-17-18(28-29(15-8-10-23-11-15)20(17)26-12-25-19)13-4-6-14(7-5-13)21(30)27-16-3-1-2-9-24-16;1-8-4-2-3-5(6)7/h2-3,5,7-10,12,16,19H,11,13-15H2,1H3,(H2,27,29,30)(H,28,31,36);1-7,9,12,15,23H,8,10-11H2,(H2,22,25,26)(H,24,27,30);4H2,1H3,(H,6,7)/t19-;15-;/m11./s1
• InChIKey: JOPTYVGIKBQFBA-JAWDOFRISA-N
• XLogP: 4.12
• TPSA: 311.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1011.08
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	19

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-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid?

The IUPAC name of 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid (CID 158977884) is 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid.

What is the SMILES notation for 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid?

The canonical SMILES for 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid is COCC#CC(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c3c(N)ncnc32)C1.COCC#CC(=O)O.Nc1ncnc2c1c(-c1ccc(C(=O)Nc3ccccn3)cc1)nn2[C@@H]1CCNC1.

What is the InChIKey of 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid?

The InChIKey is JOPTYVGIKBQFBA-JAWDOFRISA-N. The full InChI is InChI=1S/C26H24N8O3.C21H20N8O.C5H6O3/c1-37-14-4-6-21(35)33-13-11-19(15-33)34-25-22(24(27)29-16-30-25)23(32-34)17-7-9-18(10-8-17)26(36)31-20-5-2-3-12-28-20;22-19-17-18(28-29(15-8-10-23-11-15)20(17)26-12-25-19)13-4-6-14(7-5-13)21(30)27-16-3-1-2-9-24-16;1-8-4-2-3-5(6)7/h2-3,5,7-10,12,16,19H,11,13-15H2,1H3,(H2,27,29,30)(H,28,31,36);1-7,9,12,15,23H,8,10-11H2,(H2,22,25,26)(H,24,27,30);4H2,1H3,(H,6,7)/t19-;15-;/m11./s1.

What are the key properties of 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid?

4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid has a molecular weight of 1011.08 g/mol, XLogP of 4.12, 10 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-(4-methoxybut-2-ynoyl)pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-[(3R)-pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-methoxybut-2-ynoic acid is sourced from PubChem (CID 158977884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).