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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-1,3-thiazol-2-amine

C₆₀H₇₂N₁₈O₅S₂ — CID 157213568

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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-1,3-thiazol-2-amine (PubChem CID 157213568) has the molecular formula C₆₀H₇₂N₁₈O₅S₂ and a molecular weight of 1189.49 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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-1,3-thiazol-2-amine
• PubChem CID: 157213568
• Molecular Formula: C₆₀H₇₂N₁₈O₅S₂
• Molecular Weight: 1189.49 g/mol
• Exact Mass: 1188.54
• 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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-1,3-thiazol-2-amine
• SMILES: CCCc1cnc(N)s1.CCCc1cnc(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/C30H35N9O2S.C24H27N7O3.C6H10N2S/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;1-29(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;1-2-3-5-4-8-6(7)9-5/h4,6-10,16,18,21-22H,3,5,11-15,17H2,1-2H3,(H2,31,33,34)(H,32,35,41);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);4H,2-3H2,1H3,(H2,7,8)/b6-4+;3-2+;/t22-;18-;/m11./s1
• InChIKey: ASDURRZCLNRBSR-NWTLJSOKSA-N
• XLogP: 8.04
• TPSA: 304.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 19
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1189.49
LogP ≤ 5	8.04
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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-1,3-thiazol-2-amine (CID 157213568) 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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-1,3-thiazol-2-amine is CCCc1cnc(N)s1.CCCc1cnc(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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-1,3-thiazol-2-amine?

The InChIKey is ASDURRZCLNRBSR-NWTLJSOKSA-N. The full InChI is InChI=1S/C30H35N9O2S.C24H27N7O3.C6H10N2S/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;1-29(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;1-2-3-5-4-8-6(7)9-5/h4,6-10,16,18,21-22H,3,5,11-15,17H2,1-2H3,(H2,31,33,34)(H,32,35,41);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);4H,2-3H2,1H3,(H2,7,8)/b6-4+;3-2+;/t22-;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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-1,3-thiazol-2-amine has a molecular weight of 1189.49 g/mol, XLogP of 8.04, 19 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-propyl-1,3-thiazol-2-yl)benzamide;5-propyl-1,3-thiazol-2-amine is sourced from PubChem (CID 157213568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 157213568 — identifiers, structure, computed properties (public domain)

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