4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C91H94F3N25O6S — CID 162041361

About 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 162041361) has the molecular formula C91H94F3N25O6S and a molecular weight of 1722.98 g/mol. Its IUPAC name is 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• PubChem CID: 162041361
• Molecular Formula: C91H94F3N25O6S
• Molecular Weight: 1722.98 g/mol
• Exact Mass: 1721.75
• IUPAC Name: 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
• SMILES: CN(C/C=C/C(=O)N1CC[C@@H](n2cc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C1CC1.Cc1cnc(NC(=O)c2ccc(-c3cn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1
• InChI: InChI=1S/C31H31F3N8O2.C31H31N9O2.C29H32N8O2S/c1-40(22-8-9-22)13-2-3-26(43)41-14-11-23(16-41)42-17-24(27-28(35)37-18-38-29(27)42)19-4-6-20(7-5-19)30(44)39-25-15-21(10-12-36-25)31(32,33)34;1-38(23-8-9-23)13-2-3-27(41)39-14-11-24(17-39)40-18-25(28-29(33)35-19-36-30(28)40)21-4-6-22(7-5-21)31(42)37-26-15-20(16-32)10-12-34-26;1-18-14-31-29(40-18)34-28(39)20-7-5-19(6-8-20)23-16-37(27-25(23)26(30)32-17-33-27)22-11-13-36(15-22)24(38)4-3-12-35(2)21-9-10-21/h2-7,10,12,15,17-18,22-23H,8-9,11,13-14,16H2,1H3,(H2,35,37,38)(H,36,39,44);2-7,10,12,15,18-19,23-24H,8-9,11,13-14,17H2,1H3,(H2,33,35,36)(H,34,37,42);3-8,14,16-17,21-22H,9-13,15H2,1-2H3,(H2,30,32,33)(H,31,34,39)/b2*3-2+;4-3+/t23-;24-;22-/m111/s1
• InChIKey: YXHXZJZZJHOQSS-UBXWLVAHSA-N
• XLogP: 12.52
• TPSA: 390.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1722.98
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

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-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The IUPAC name of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 162041361) is 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CN(C/C=C/C(=O)N1CC[C@@H](n2cc(-c3ccc(C(=O)Nc4cc(C#N)ccn4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)N1CC[C@@H](n2cc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)ncnc32)C1)C1CC1.Cc1cnc(NC(=O)c2ccc(-c3cn([C@@H]4CCN(C(=O)/C=C/CN(C)C5CC5)C4)c4ncnc(N)c34)cc2)s1.

What is the InChIKey of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

The InChIKey is YXHXZJZZJHOQSS-UBXWLVAHSA-N. The full InChI is InChI=1S/C31H31F3N8O2.C31H31N9O2.C29H32N8O2S/c1-40(22-8-9-22)13-2-3-26(43)41-14-11-23(16-41)42-17-24(27-28(35)37-18-38-29(27)42)19-4-6-20(7-5-19)30(44)39-25-15-21(10-12-36-25)31(32,33)34;1-38(23-8-9-23)13-2-3-27(41)39-14-11-24(17-39)40-18-25(28-29(33)35-19-36-30(28)40)21-4-6-22(7-5-21)31(42)37-26-15-20(16-32)10-12-34-26;1-18-14-31-29(40-18)34-28(39)20-7-5-19(6-8-20)23-16-37(27-25(23)26(30)32-17-33-27)22-11-13-36(15-22)24(38)4-3-12-35(2)21-9-10-21/h2-7,10,12,15,17-18,22-23H,8-9,11,13-14,16H2,1H3,(H2,35,37,38)(H,36,39,44);2-7,10,12,15,18-19,23-24H,8-9,11,13-14,17H2,1H3,(H2,33,35,36)(H,34,37,42);3-8,14,16-17,21-22H,9-13,15H2,1-2H3,(H2,30,32,33)(H,31,34,39)/b2*3-2+;4-3+/t23-;24-;22-/m111/s1.

What are the key properties of 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?

4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 1722.98 g/mol, XLogP of 12.52, 24 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(4-cyano-2-pyridinyl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;4-[4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-5-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 162041361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).