4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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

C91H95F3N22O8S — CID 159221888

About 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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 159221888) has the molecular formula C91H95F3N22O8S and a molecular weight of 1713.97 g/mol. Its IUPAC name is 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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: 159221888
• Molecular Formula: C91H95F3N22O8S
• Molecular Weight: 1713.97 g/mol
• Exact Mass: 1712.74
• IUPAC Name: 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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](n2c(C(=O)O)c(-c3ccc(Oc4ccccc4)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.C31H32N6O4.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;1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31(39)40)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)41-23-6-3-2-4-7-23;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);2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H,39,40)(H2,32,33,34);3-8,14,16-17,21-22H,9-13,15H2,1-2H3,(H2,30,32,33)(H,31,34,39)/b3-2+;8-5+;4-3+/t23-;2*22-/m111/s1
• InChIKey: KRUJAGJGEUZMAT-XHBHHKPASA-N
• XLogP: 13.49
• TPSA: 371.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 25
• Rotatable Bonds: 25
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1713.97
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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 159221888) is 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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](n2c(C(=O)O)c(-c3ccc(Oc4ccccc4)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-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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 KRUJAGJGEUZMAT-XHBHHKPASA-N. The full InChI is InChI=1S/C31H31F3N8O2.C31H32N6O4.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;1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31(39)40)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)41-23-6-3-2-4-7-23;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);2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H,39,40)(H2,32,33,34);3-8,14,16-17,21-22H,9-13,15H2,1-2H3,(H2,30,32,33)(H,31,34,39)/b3-2+;8-5+;4-3+/t23-;2*22-/m111/s1.

What are the key properties of 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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 1713.97 g/mol, XLogP of 13.49, 25 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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 159221888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).