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

C69H83F3N12O10 — CID 161340434

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

(E)-1-[(3R)-3-[4-amino-6-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 161340434) has the molecular formula C69H83F3N12O10 and a molecular weight of 1297.49 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(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-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde
• PubChem CID: 161340434
• Molecular Formula: C69H83F3N12O10
• Molecular Weight: 1297.49 g/mol
• Exact Mass: 1296.63
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde
• SMILES: COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.COCCN(C)C/C=C/C(=O)O.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F
• InChI: InChI=1S/C31H36N6O3.C28H31N5O3.C8H15NO3.C2HF3O/c1-22-28(23-11-13-26(14-12-23)40-25-8-5-4-6-9-25)29-30(32)33-21-34-31(29)37(22)24-15-17-36(20-24)27(38)10-7-16-35(2)18-19-39-3;1-18-23(19-10-12-22(13-11-19)35-21-8-6-5-7-9-21)24-25(29)30-17-31-26(24)33(18)20-14-15-32(16-20)27(34)36-28(2,3)4;1-9(6-7-12-2)5-3-4-8(10)11;3-2(4,5)1-6/h4-14,21,24H,15-20H2,1-3H3,(H2,32,33,34);5-13,17,20H,14-16H2,1-4H3,(H2,29,30,31);3-4H,5-7H2,1-2H3,(H,10,11);1H/b10-7+;;4-3+;/t24-;20-;;/m11../s1
• InChIKey: VMOYOIGPSIFLDM-OOYHCMKXSA-N
• XLogP: 11.61
• TPSA: 261.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.49
LogP ≤ 5	11.61
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-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(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-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde (CID 161340434) is (E)-1-[(3R)-3-[4-amino-6-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(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-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(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-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde is COCCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.COCCN(C)C/C=C/C(=O)O.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)OC(C)(C)C)C1.O=CC(F)(F)F.

What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde?

The InChIKey is VMOYOIGPSIFLDM-OOYHCMKXSA-N. The full InChI is InChI=1S/C31H36N6O3.C28H31N5O3.C8H15NO3.C2HF3O/c1-22-28(23-11-13-26(14-12-23)40-25-8-5-4-6-9-25)29-30(32)33-21-34-31(29)37(22)24-15-17-36(20-24)27(38)10-7-16-35(2)18-19-39-3;1-18-23(19-10-12-22(13-11-19)35-21-8-6-5-7-9-21)24-25(29)30-17-31-26(24)33(18)20-14-15-32(16-20)27(34)36-28(2,3)4;1-9(6-7-12-2)5-3-4-8(10)11;3-2(4,5)1-6/h4-14,21,24H,15-20H2,1-3H3,(H2,32,33,34);5-13,17,20H,14-16H2,1-4H3,(H2,29,30,31);3-4H,5-7H2,1-2H3,(H,10,11);1H/b10-7+;;4-3+;/t24-;20-;;/m11../s1.

What are the key properties of (E)-1-[(3R)-3-[4-amino-6-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde?

(E)-1-[(3R)-3-[4-amino-6-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1297.49 g/mol, XLogP of 11.61, 20 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-methyl-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-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;(E)-4-[2-methoxyethyl(methyl)amino]but-2-enoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 161340434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).