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-cyclopropyl-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-propan-2-yl-1,3-thiazol-2-yl)benzamide

C60H68N18O4S2 — CID 157394750

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-cyclopropyl-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-propan-2-yl-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-cyclopropyl-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-propan-2-yl-1,3-thiazol-2-yl)benzamide (PubChem CID 157394750) has the molecular formula C60H68N18O4S2 and a molecular weight of 1169.46 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-cyclopropyl-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-propan-2-yl-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-cyclopropyl-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-propan-2-yl-1,3-thiazol-2-yl)benzamide
• PubChem CID: 157394750
• Molecular Formula: C60H68N18O4S2
• Molecular Weight: 1169.46 g/mol
• Exact Mass: 1168.51
• 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-cyclopropyl-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-propan-2-yl-1,3-thiazol-2-yl)benzamide
• SMILES: CC(C)c1cnc(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)Nc4ncc(C5CC5)s4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C30H33N9O2S.C30H35N9O2S/c1-37(21-10-11-21)13-2-3-24(40)38-14-12-22(16-38)39-28-25(27(31)33-17-34-28)26(36-39)19-6-8-20(9-7-19)29(41)35-30-32-15-23(42-30)18-4-5-18;1-18(2)23-15-32-30(42-23)35-29(41)20-8-6-19(7-9-20)26-25-27(31)33-17-34-28(25)39(36-26)22-12-14-38(16-22)24(40)5-4-13-37(3)21-10-11-21/h2-3,6-9,15,17-18,21-22H,4-5,10-14,16H2,1H3,(H2,31,33,34)(H,32,35,41);4-9,15,17-18,21-22H,10-14,16H2,1-3H3,(H2,31,33,34)(H,32,35,41)/b3-2+;5-4+/t2*22-/m11/s1
• InChIKey: BMKXMWDBBUODKJ-REHNDRJDSA-N
• XLogP: 8.42
• TPSA: 270.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.46
LogP ≤ 5	8.42
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-cyclopropyl-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-propan-2-yl-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-cyclopropyl-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-propan-2-yl-1,3-thiazol-2-yl)benzamide (CID 157394750) 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-cyclopropyl-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-propan-2-yl-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-cyclopropyl-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-propan-2-yl-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-cyclopropyl-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-propan-2-yl-1,3-thiazol-2-yl)benzamide is CC(C)c1cnc(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)Nc4ncc(C5CC5)s4)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]-N-(5-cyclopropyl-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-propan-2-yl-1,3-thiazol-2-yl)benzamide?

The InChIKey is BMKXMWDBBUODKJ-REHNDRJDSA-N. The full InChI is InChI=1S/C30H33N9O2S.C30H35N9O2S/c1-37(21-10-11-21)13-2-3-24(40)38-14-12-22(16-38)39-28-25(27(31)33-17-34-28)26(36-39)19-6-8-20(9-7-19)29(41)35-30-32-15-23(42-30)18-4-5-18;1-18(2)23-15-32-30(42-23)35-29(41)20-8-6-19(7-9-20)26-25-27(31)33-17-34-28(25)39(36-26)22-12-14-38(16-22)24(40)5-4-13-37(3)21-10-11-21/h2-3,6-9,15,17-18,21-22H,4-5,10-14,16H2,1H3,(H2,31,33,34)(H,32,35,41);4-9,15,17-18,21-22H,10-14,16H2,1-3H3,(H2,31,33,34)(H,32,35,41)/b3-2+;5-4+/t2*22-/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-cyclopropyl-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-propan-2-yl-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-cyclopropyl-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-propan-2-yl-1,3-thiazol-2-yl)benzamide has a molecular weight of 1169.46 g/mol, XLogP of 8.42, 18 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-cyclopropyl-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-propan-2-yl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 157394750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).