4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine

C58H68N18O5S2 — CID 158286522

About 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine (PubChem CID 158286522) has the molecular formula C58H68N18O5S2 and a molecular weight of 1161.44 g/mol. Its IUPAC name is 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine
• PubChem CID: 158286522
• Molecular Formula: C58H68N18O5S2
• Molecular Weight: 1161.44 g/mol
• Exact Mass: 1160.51
• IUPAC Name: 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine
• SMILES: CCc1cnc(N)s1.CCc1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)O)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C29H33N9O2S.C24H27N7O3.C5H8N2S/c1-3-22-15-31-29(41-22)34-28(40)19-8-6-18(7-9-19)25-24-26(30)32-17-33-27(24)38(35-25)21-12-14-37(16-21)23(39)5-4-13-36(2)20-10-11-20;1-29(17-8-9-17)11-2-3-19(32)30-12-10-18(13-30)31-23-20(22(25)26-14-27-23)21(28-31)15-4-6-16(7-5-15)24(33)34;1-2-4-3-7-5(6)8-4/h4-9,15,17,20-21H,3,10-14,16H2,1-2H3,(H2,30,32,33)(H,31,34,40);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);3H,2H2,1H3,(H2,6,7)/b5-4+;3-2+;/t21-;18-;/m11./s1
• InChIKey: GKVOWSBAWRNNQE-HJEGWIDLSA-N
• XLogP: 7.26
• TPSA: 304.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 17
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1161.44
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine?

The IUPAC name of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine (CID 158286522) is 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine.

What is the SMILES notation for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine?

The canonical SMILES for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine is CCc1cnc(N)s1.CCc1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)O)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine?

The InChIKey is GKVOWSBAWRNNQE-HJEGWIDLSA-N. The full InChI is InChI=1S/C29H33N9O2S.C24H27N7O3.C5H8N2S/c1-3-22-15-31-29(41-22)34-28(40)19-8-6-18(7-9-19)25-24-26(30)32-17-33-27(24)38(35-25)21-12-14-37(16-21)23(39)5-4-13-36(2)20-10-11-20;1-29(17-8-9-17)11-2-3-19(32)30-12-10-18(13-30)31-23-20(22(25)26-14-27-23)21(28-31)15-4-6-16(7-5-15)24(33)34;1-2-4-3-7-5(6)8-4/h4-9,15,17,20-21H,3,10-14,16H2,1-2H3,(H2,30,32,33)(H,31,34,40);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);3H,2H2,1H3,(H2,6,7)/b5-4+;3-2+;/t21-;18-;/m11./s1.

What are the key properties of 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine?

4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine has a molecular weight of 1161.44 g/mol, XLogP of 7.26, 17 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzoic acid;4-[4-amino-1-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;5-ethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 158286522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).