(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde

C75H93F3N12O10 — CID 161350322

About (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 161350322) has the molecular formula C75H93F3N12O10 and a molecular weight of 1380.64 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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161350322
• Molecular Formula: C75H93F3N12O10
• Molecular Weight: 1380.64 g/mol
• Exact Mass: 1379.72
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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.COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.COCCN(C)C/C=C/C(=O)O.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C33H38N6O3.C30H33N5O3.C8H15NO3.C2HF3O.C2H6/c1-37(19-20-41-2)17-6-9-28(40)38-18-16-25(21-38)39-31(24-10-11-24)29(30-32(34)35-22-36-33(30)39)23-12-14-27(15-13-23)42-26-7-4-3-5-8-26;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;1-9(6-7-12-2)5-3-4-8(10)11;3-2(4,5)1-6;1-2/h3-9,12-15,22,24-25H,10-11,16-21H2,1-2H3,(H2,34,35,36);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);3-4H,5-7H2,1-2H3,(H,10,11);1H;1-2H3/b9-6+;;4-3+;;/t25-;21-;;;/m11.../s1/i;;;;1D
• InChIKey: VNVQJFNTXSLXOZ-OWHMYYFHSA-N
• XLogP: 13.77
• TPSA: 261.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1380.64
LogP ≤ 5	13.77
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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde (CID 161350322) is (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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.COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.COCCN(C)C/C=C/C(=O)O.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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is VNVQJFNTXSLXOZ-OWHMYYFHSA-N. The full InChI is InChI=1S/C33H38N6O3.C30H33N5O3.C8H15NO3.C2HF3O.C2H6/c1-37(19-20-41-2)17-6-9-28(40)38-18-16-25(21-38)39-31(24-10-11-24)29(30-32(34)35-22-36-33(30)39)23-12-14-27(15-13-23)42-26-7-4-3-5-8-26;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;1-9(6-7-12-2)5-3-4-8(10)11;3-2(4,5)1-6;1-2/h3-9,12-15,22,24-25H,10-11,16-21H2,1-2H3,(H2,34,35,36);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);3-4H,5-7H2,1-2H3,(H,10,11);1H;1-2H3/b9-6+;;4-3+;;/t25-;21-;;;/m11.../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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1380.64 g/mol, XLogP of 13.77, 22 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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161350322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).