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

C121H138Cl3F3N22O12 — CID 158623868

About (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde

(E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde (PubChem CID 158623868) has the molecular formula C121H138Cl3F3N22O12 and a molecular weight of 2257.94 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 158623868
• Molecular Formula: C121H138Cl3F3N22O12
• Molecular Weight: 2257.94 g/mol
• Exact Mass: 2255.00
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde
• SMILES: C.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Cl)n2[C@@H]1CCNC1.O=CC(F)(F)F.[2H]CC.[2H]CC
• InChI: InChI=1S/C30H31ClN6O2.C27H28ClN5O3.C27H29N5O3.C22H20ClN5O.C8H13NO2.C2HF3O.2C2H6.CH4/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)39-23-6-3-2-4-7-23;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;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;23-20-18(14-6-8-17(9-7-14)29-16-4-2-1-3-5-16)19-21(24)26-13-27-22(19)28(20)15-10-11-25-12-15;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6;2*1-2;/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H2,32,33,34);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);4-12,16-17,19H,13-15H2,1-3H3,(H2,28,29,30);1-9,13,15,25H,10-12H2,(H2,24,26,27);2-3,7H,4-6H2,1H3,(H,10,11);1H;2*1-2H3;1H4/b8-5+;;;;3-2+;;;;/t22-;18-;19-;15-;;;;;/m1111...../s1/i;;;;;;2*1D
• InChIKey: HYIMLOUTIPSHRK-QLJPSGAZSA-N
• XLogP: 26.33
• TPSA: 416.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2257.94
LogP ≤ 5	26.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

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

The IUPAC name of (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde (CID 158623868) is (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde is C.CC(C)(C)OC(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(Cl)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Cl)n2[C@@H]1CCNC1.O=CC(F)(F)F.[2H]CC.[2H]CC.

What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

The InChIKey is HYIMLOUTIPSHRK-QLJPSGAZSA-N. The full InChI is InChI=1S/C30H31ClN6O2.C27H28ClN5O3.C27H29N5O3.C22H20ClN5O.C8H13NO2.C2HF3O.2C2H6.CH4/c1-35(21-11-12-21)16-5-8-25(38)36-17-15-22(18-36)37-28(31)26(27-29(32)33-19-34-30(27)37)20-9-13-24(14-10-20)39-23-6-3-2-4-7-23;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;1-27(2,3)35-26(33)31-14-13-19(15-31)32-16-22(23-24(28)29-17-30-25(23)32)18-9-11-21(12-10-18)34-20-7-5-4-6-8-20;23-20-18(14-6-8-17(9-7-14)29-16-4-2-1-3-5-16)19-21(24)26-13-27-22(19)28(20)15-10-11-25-12-15;1-9(7-4-5-7)6-2-3-8(10)11;3-2(4,5)1-6;2*1-2;/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H2,32,33,34);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);4-12,16-17,19H,13-15H2,1-3H3,(H2,28,29,30);1-9,13,15,25H,10-12H2,(H2,24,26,27);2-3,7H,4-6H2,1H3,(H,10,11);1H;2*1-2H3;1H4/b8-5+;;;;3-2+;;;;/t22-;18-;19-;15-;;;;;/m1111...../s1/i;;;;;;2*1D;.

What are the key properties of (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde?

(E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde has a molecular weight of 2257.94 g/mol, XLogP of 26.33, 24 rotatable bonds, 6 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;6-chloro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid;deuterioethane;methane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158623868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).