sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide

C93H107N18NaO13 — CID 159323487

About sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide

sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide (PubChem CID 159323487) has the molecular formula C93H107N18NaO13 and a molecular weight of 1707.98 g/mol. Its IUPAC name is sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide.

Molecular Properties

• Compound Name: sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide
• PubChem CID: 159323487
• Molecular Formula: C93H107N18NaO13
• Molecular Weight: 1707.98 g/mol
• Exact Mass: 1706.82
• IUPAC Name: sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide
• SMILES: C.C.C.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(=O)O)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(C(=O)O)n2[C@@H]1CCNC1.[Na+].[OH-]
• InChI: InChI=1S/C31H32N6O4.C28H28N6O3.C23H21N5O3.C8H13NO2.3CH4.Na.H2O/c1-35(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;1-28(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;24-21-19-18(14-6-8-17(9-7-14)31-16-4-2-1-3-5-16)20(23(29)30)28(15-10-11-25-12-15)22(19)27-13-26-21;1-9(7-4-5-7)6-2-3-8(10)11;;;;;/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H,39,40)(H2,32,33,34);4-12,17,19H,13-14,16H2,1-3H3,(H2,30,31,32);1-9,13,15,25H,10-12H2,(H,29,30)(H2,24,26,27);2-3,7H,4-6H2,1H3,(H,10,11);3*1H4;;1H2/q;;;;;;;+1;/p-1/b8-5+;;;3-2+;;;;;/t22-;19-;15-;;;;;;/m111....../s1
• InChIKey: LEBJFCBAZGSZII-KVINQYQESA-M
• XLogP: 13.28
• TPSA: 431.93 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1707.98
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	7
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 sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide?

The IUPAC name of sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide (CID 159323487) is sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide.

What is the SMILES notation for sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide?

The canonical SMILES for sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide is C.C.C.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(=O)O)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(C(=O)O)n2[C@@H]1CCNC1.[Na+].[OH-].

What is the InChIKey of sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide?

The InChIKey is LEBJFCBAZGSZII-KVINQYQESA-M. The full InChI is InChI=1S/C31H32N6O4.C28H28N6O3.C23H21N5O3.C8H13NO2.3CH4.Na.H2O/c1-35(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;1-28(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;24-21-19-18(14-6-8-17(9-7-14)31-16-4-2-1-3-5-16)20(23(29)30)28(15-10-11-25-12-15)22(19)27-13-26-21;1-9(7-4-5-7)6-2-3-8(10)11;;;;;/h2-10,13-14,19,21-22H,11-12,15-18H2,1H3,(H,39,40)(H2,32,33,34);4-12,17,19H,13-14,16H2,1-3H3,(H2,30,31,32);1-9,13,15,25H,10-12H2,(H,29,30)(H2,24,26,27);2-3,7H,4-6H2,1H3,(H,10,11);3*1H4;;1H2/q;;;;;;;+1;/p-1/b8-5+;;;3-2+;;;;;/t22-;19-;15-;;;;;;/m111....../s1.

What are the key properties of sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide?

sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide has a molecular weight of 1707.98 g/mol, XLogP of 13.28, 22 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;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-amino-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid;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;methane;hydroxide is sourced from PubChem (CID 159323487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).