sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde

C96H116F4N17NaO15 — CID 161192072

About sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde

sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde (PubChem CID 161192072) has the molecular formula C96H116F4N17NaO15 and a molecular weight of 1848.08 g/mol. Its IUPAC name is sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161192072
• Molecular Formula: C96H116F4N17NaO15
• Molecular Weight: 1848.08 g/mol
• Exact Mass: 1846.87
• IUPAC Name: sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.CO.COc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C)C1.COc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.C[O-].O=CC(F)(F)F.[2H]CC.[Na+]
• InChI: InChI=1S/C29H32N6O3.C28H31N5O4.C27H28FN5O3.C6H11NO2.C2HF3O.C2H6.CH4O.CH3O.Na/c1-33(2)16-7-10-24(36)34-17-15-21(18-34)35-28-26(27(30)31-19-32-28)25(29(35)37-3)20-11-13-23(14-12-20)38-22-8-5-4-6-9-22;1-28(2,3)37-27(34)32-15-14-19(16-32)33-25-23(24(29)30-17-31-25)22(26(33)35-4)18-10-12-21(13-11-18)36-20-8-6-5-7-9-20;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;/h4-14,19,21H,15-18H2,1-3H3,(H2,30,31,32);5-13,17,19H,14-16H2,1-4H3,(H2,29,30,31);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);3-4H,5H2,1-2H3,(H,8,9);1H;1-2H3;2H,1H3;1H3;/q;;;;;;;-1;+1/b10-7+;;;4-3+;;;;;/t21-;19-;18-;;;;;;/m111....../s1/i;;;;;1D
• InChIKey: UTVUNRJSSNHNDD-ZPVHWRLASA-N
• XLogP: 13.38
• TPSA: 399.87 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 20
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1848.08
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

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 sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde?

The IUPAC name of sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde (CID 161192072) is sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.CO.COc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C)C1.COc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.C[O-].O=CC(F)(F)F.[2H]CC.[Na+].

What is the InChIKey of sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde?

The InChIKey is UTVUNRJSSNHNDD-ZPVHWRLASA-N. The full InChI is InChI=1S/C29H32N6O3.C28H31N5O4.C27H28FN5O3.C6H11NO2.C2HF3O.C2H6.CH4O.CH3O.Na/c1-33(2)16-7-10-24(36)34-17-15-21(18-34)35-28-26(27(30)31-19-32-28)25(29(35)37-3)20-11-13-23(14-12-20)38-22-8-5-4-6-9-22;1-28(2,3)37-27(34)32-15-14-19(16-32)33-25-23(24(29)30-17-31-25)22(26(33)35-4)18-10-12-21(13-11-18)36-20-8-6-5-7-9-20;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;/h4-14,19,21H,15-18H2,1-3H3,(H2,30,31,32);5-13,17,19H,14-16H2,1-4H3,(H2,29,30,31);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);3-4H,5H2,1-2H3,(H,8,9);1H;1-2H3;2H,1H3;1H3;/q;;;;;;;-1;+1/b10-7+;;;4-3+;;;;;/t21-;19-;18-;;;;;;/m111....../s1/i;;;;;1D;;;.

What are the key properties of sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde?

sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde has a molecular weight of 1848.08 g/mol, XLogP of 13.38, 20 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(E)-1-[(3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-methoxy-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-(dimethylamino)but-2-enoic acid;methanol;methanolate;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161192072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).