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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde

C71H79F3N14O8 — CID 158304548

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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde

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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 158304548) has the molecular formula C71H79F3N14O8 and a molecular weight of 1314.50 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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde.

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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158304548
• Molecular Formula: C71H79F3N14O8
• Molecular Weight: 1314.50 g/mol
• Exact Mass: 1313.62
• 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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C31H31N7O2.C28H28N6O3.C8H13NO2.C2HF3O.C2H6/c1-36(22-11-12-22)16-5-8-27(39)37-17-15-23(19-37)38-26(18-32)28(29-30(33)34-20-35-31(29)38)21-9-13-25(14-10-21)40-24-6-3-2-4-7-24;1-28(2,3)37-27(35)33-14-13-19(16-33)34-22(15-29)23(24-25(30)31-17-32-26(24)34)18-9-11-21(12-10-18)36-20-7-5-4-6-8-20;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6;1-2/h2-10,13-14,20,22-23H,11-12,15-17,19H2,1H3,(H2,33,34,35);4-12,17,19H,13-14,16H2,1-3H3,(H2,30,31,32);2-3,7H,4-6H2,1H3,(H,10,11);1H;1-2H3/b8-5+;;3-2+;;/t23-;19-;;;/m11.../s1/i;;;;1D
• InChIKey: GMXMWJNXDQKMJF-CNYPPNEYSA-N
• XLogP: 12.79
• TPSA: 290.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 16
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1314.50
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde?

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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 158304548) 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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde.

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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde?

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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O=CC(F)(F)F.[2H]CC.

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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde?

The InChIKey is GMXMWJNXDQKMJF-CNYPPNEYSA-N. The full InChI is InChI=1S/C31H31N7O2.C28H28N6O3.C8H13NO2.C2HF3O.C2H6/c1-36(22-11-12-22)16-5-8-27(39)37-17-15-23(19-37)38-26(18-32)28(29-30(33)34-20-35-31(29)38)21-9-13-25(14-10-21)40-24-6-3-2-4-7-24;1-28(2,3)37-27(35)33-14-13-19(16-33)34-22(15-29)23(24-25(30)31-17-32-26(24)34)18-9-11-21(12-10-18)36-20-7-5-4-6-8-20;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6;1-2/h2-10,13-14,20,22-23H,11-12,15-17,19H2,1H3,(H2,33,34,35);4-12,17,19H,13-14,16H2,1-3H3,(H2,30,31,32);2-3,7H,4-6H2,1H3,(H,10,11);1H;1-2H3/b8-5+;;3-2+;;/t23-;19-;;;/m11.../s1/i;;;;1D.

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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde?

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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1314.50 g/mol, XLogP of 12.79, 16 rotatable bonds, 3 hydrogen bond donors, and 19 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-carbonitrile;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158304548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).