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;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-propyl-1,3-thiazol-2-yl)benzamide

C59H68N18O4S2 — CID 159013135

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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide

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;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-propyl-1,3-thiazol-2-yl)benzamide (PubChem CID 159013135) has the molecular formula C59H68N18O4S2 and a molecular weight of 1157.45 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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide.

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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 159013135
• Molecular Formula: C59H68N18O4S2
• Molecular Weight: 1157.45 g/mol
• Exact Mass: 1156.51
• 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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide
• SMILES: CCCc1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.CCc1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1
• InChI: InChI=1S/C30H35N9O2S.C29H33N9O2S/c1-3-5-23-16-32-30(42-23)35-29(41)20-9-7-19(8-10-20)26-25-27(31)33-18-34-28(25)39(36-26)22-13-15-38(17-22)24(40)6-4-14-37(2)21-11-12-21;1-3-22-15-31-29(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/h4,6-10,16,18,21-22H,3,5,11-15,17H2,1-2H3,(H2,31,33,34)(H,32,35,41);4-9,15,17,20-21H,3,10-14,16H2,1-2H3,(H2,30,32,33)(H,31,34,40)/b6-4+;5-4+/t22-;21-/m11/s1
• InChIKey: JSTFSPSYEOHEJU-QIBWBQDNSA-N
• XLogP: 7.93
• TPSA: 270.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1157.45
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide?

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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide (CID 159013135) 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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide.

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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide?

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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide is CCCc1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.CCc1cnc(NC(=O)c2ccc(-c3nn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.

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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide?

The InChIKey is JSTFSPSYEOHEJU-QIBWBQDNSA-N. The full InChI is InChI=1S/C30H35N9O2S.C29H33N9O2S/c1-3-5-23-16-32-30(42-23)35-29(41)20-9-7-19(8-10-20)26-25-27(31)33-18-34-28(25)39(36-26)22-13-15-38(17-22)24(40)6-4-14-37(2)21-11-12-21;1-3-22-15-31-29(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/h4,6-10,16,18,21-22H,3,5,11-15,17H2,1-2H3,(H2,31,33,34)(H,32,35,41);4-9,15,17,20-21H,3,10-14,16H2,1-2H3,(H2,30,32,33)(H,31,34,40)/b6-4+;5-4+/t22-;21-/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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide?

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;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-propyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 1157.45 g/mol, XLogP of 7.93, 19 rotatable bonds, 4 hydrogen bond donors, and 20 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]-N-(5-ethyl-1,3-thiazol-2-yl)benzamide;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-propyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 159013135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).