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

C77H93F3N12O10 — CID 159155676

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

(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 159155676) has the molecular formula C77H93F3N12O10 and a molecular weight of 1404.67 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159155676
• Molecular Formula: C77H93F3N12O10
• Molecular Weight: 1404.67 g/mol
• Exact Mass: 1403.72
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@H]1CCOC1.CN(C/C=C/C(=O)O)[C@H]1CCOC1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C34H38N6O3.C30H33N5O3.C9H15NO3.C2HF3O.C2H6/c1-38(26-16-19-42-21-26)17-5-8-29(41)39-18-15-25(20-39)40-32(24-9-10-24)30(31-33(35)36-22-37-34(31)40)23-11-13-28(14-12-23)43-27-6-3-2-4-7-27;1-30(2,3)38-29(36)34-16-15-21(17-34)35-26(20-9-10-20)24(25-27(31)32-18-33-28(25)35)19-11-13-23(14-12-19)37-22-7-5-4-6-8-22;1-10(5-2-3-9(11)12)8-4-6-13-7-8;3-2(4,5)1-6;1-2/h2-8,11-14,22,24-26H,9-10,15-21H2,1H3,(H2,35,36,37);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);2-3,8H,4-7H2,1H3,(H,11,12);1H;1-2H3/b8-5+;;3-2+;;/t25-,26+;21-;8-;;/m110../s1/i;;;;1D
• InChIKey: KJVZPISKKLHXQX-HAOKZTEVSA-N
• XLogP: 14.05
• TPSA: 261.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1404.67
LogP ≤ 5	14.05
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 (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde?

The IUPAC name of (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde (CID 159155676) is (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde is CC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)[C@H]1CCOC1.CN(C/C=C/C(=O)O)[C@H]1CCOC1.O=CC(F)(F)F.[2H]CC.

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

The InChIKey is KJVZPISKKLHXQX-HAOKZTEVSA-N. The full InChI is InChI=1S/C34H38N6O3.C30H33N5O3.C9H15NO3.C2HF3O.C2H6/c1-38(26-16-19-42-21-26)17-5-8-29(41)39-18-15-25(20-39)40-32(24-9-10-24)30(31-33(35)36-22-37-34(31)40)23-11-13-28(14-12-23)43-27-6-3-2-4-7-27;1-30(2,3)38-29(36)34-16-15-21(17-34)35-26(20-9-10-20)24(25-27(31)32-18-33-28(25)35)19-11-13-23(14-12-19)37-22-7-5-4-6-8-22;1-10(5-2-3-9(11)12)8-4-6-13-7-8;3-2(4,5)1-6;1-2/h2-8,11-14,22,24-26H,9-10,15-21H2,1H3,(H2,35,36,37);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);2-3,8H,4-7H2,1H3,(H,11,12);1H;1-2H3/b8-5+;;3-2+;;/t25-,26+;21-;8-;;/m110../s1/i;;;;1D.

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

(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1404.67 g/mol, XLogP of 14.05, 18 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;deuterioethane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159155676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).