4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide

C96H106BrCuF4N20O11 — CID 159299384

About 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide

4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide (PubChem CID 159299384) has the molecular formula C96H106BrCuF4N20O11 and a molecular weight of 1937.49 g/mol. Its IUPAC name is 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide.

Molecular Properties

• Compound Name: 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide
• PubChem CID: 159299384
• Molecular Formula: C96H106BrCuF4N20O11
• Molecular Weight: 1937.49 g/mol
• Exact Mass: 1934.69
• IUPAC Name: 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.O=CC(F)(F)F.[2H]CC.[2H]CF.[C-]#N.[Cu+]
• InChI: InChI=1S/C29H29N7O2.C28H28N6O3.C27H28BrN5O3.C6H11NO2.C2HF3O.C2H6.CH3F.CN.Cu/c1-34(2)15-6-9-25(37)35-16-14-21(18-35)36-24(17-30)26(27-28(31)32-19-33-29(27)36)20-10-12-23(13-11-20)38-22-7-4-3-5-8-22;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;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6;3*1-2;/h3-13,19,21H,14-16,18H2,1-2H3,(H2,31,32,33);4-12,17,19H,13-14,16H2,1-3H3,(H2,30,31,32);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);3-4H,5H2,1-2H3,(H,8,9);1H;1-2H3;1H3;;/q;;;;;;;-1;+1/b9-6+;;;4-3+;;;;;/t21-;19-;18-;;;;;;/m111....../s1/i;;;;;2*1D
• InChIKey: NVAIVDQYWHKYTO-ZJOLDWQASA-N
• XLogP: 18.82
• TPSA: 409.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 18
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1937.49
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide?

The IUPAC name of 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide (CID 159299384) is 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide.

What is the SMILES notation for 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide?

The canonical SMILES for 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide is CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C#N)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.O=CC(F)(F)F.[2H]CC.[2H]CF.[C-]#N.[Cu+].

What is the InChIKey of 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide?

The InChIKey is NVAIVDQYWHKYTO-ZJOLDWQASA-N. The full InChI is InChI=1S/C29H29N7O2.C28H28N6O3.C27H28BrN5O3.C6H11NO2.C2HF3O.C2H6.CH3F.CN.Cu/c1-34(2)15-6-9-25(37)35-16-14-21(18-35)36-24(17-30)26(27-28(31)32-19-33-29(27)36)20-10-12-23(13-11-20)38-22-7-4-3-5-8-22;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;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6;3*1-2;/h3-13,19,21H,14-16,18H2,1-2H3,(H2,31,32,33);4-12,17,19H,13-14,16H2,1-3H3,(H2,30,31,32);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);3-4H,5H2,1-2H3,(H,8,9);1H;1-2H3;1H3;;/q;;;;;;;-1;+1/b9-6+;;;4-3+;;;;;/t21-;19-;18-;;;;;;/m111....../s1/i;;;;;2*1D;;.

What are the key properties of 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide?

4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide has a molecular weight of 1937.49 g/mol, XLogP of 18.82, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide is sourced from PubChem (CID 159299384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).