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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine

C56H61F3N18O5S2 — CID 159909712

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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine (PubChem CID 159909712) has the molecular formula C56H61F3N18O5S2 and a molecular weight of 1187.35 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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine
• PubChem CID: 159909712
• Molecular Formula: C56H61F3N18O5S2
• Molecular Weight: 1187.35 g/mol
• Exact Mass: 1186.45
• 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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncc(C(F)(F)F)s4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)O)cc3)c3c(N)ncnc32)C1)C1CC1.Cc1cnc(N)s1
• InChI: InChI=1S/C28H28F3N9O2S.C24H27N7O3.C4H6N2S/c1-38(18-8-9-18)11-2-3-21(41)39-12-10-19(14-39)40-25-22(24(32)34-15-35-25)23(37-40)16-4-6-17(7-5-16)26(42)36-27-33-13-20(43-27)28(29,30)31;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;1-3-2-6-4(5)7-3/h2-7,13,15,18-19H,8-12,14H2,1H3,(H2,32,34,35)(H,33,36,42);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);2H,1H3,(H2,5,6)/b2*3-2+;/t19-;18-;/m11./s1
• InChIKey: NXAKLMBPMPEEFT-GBYALZFBSA-N
• XLogP: 7.46
• TPSA: 304.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1187.35
LogP ≤ 5	7.46
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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine (CID 159909712) 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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine is CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)Nc4ncc(C(F)(F)F)s4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2nc(-c3ccc(C(=O)O)cc3)c3c(N)ncnc32)C1)C1CC1.Cc1cnc(N)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]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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine?

The InChIKey is NXAKLMBPMPEEFT-GBYALZFBSA-N. The full InChI is InChI=1S/C28H28F3N9O2S.C24H27N7O3.C4H6N2S/c1-38(18-8-9-18)11-2-3-21(41)39-12-10-19(14-39)40-25-22(24(32)34-15-35-25)23(37-40)16-4-6-17(7-5-16)26(42)36-27-33-13-20(43-27)28(29,30)31;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;1-3-2-6-4(5)7-3/h2-7,13,15,18-19H,8-12,14H2,1H3,(H2,32,34,35)(H,33,36,42);2-7,14,17-18H,8-13H2,1H3,(H,33,34)(H2,25,26,27);2H,1H3,(H2,5,6)/b2*3-2+;/t19-;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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine has a molecular weight of 1187.35 g/mol, XLogP of 7.46, 15 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-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;5-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 159909712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).