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

C68H83F3N12O8 — CID 159374354

About (E)-1-[(3R)-3-[4-amino-6-methyl-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;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 159374354) has the molecular formula C68H83F3N12O8 and a molecular weight of 1253.48 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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159374354
• Molecular Formula: C68H83F3N12O8
• Molecular Weight: 1253.48 g/mol
• Exact Mass: 1252.64
• IUPAC Name: (E)-1-[(3R)-3-[4-amino-6-methyl-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;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
• SMILES: C.C.CN(C/C=C/C(=O)O)[C@H]1CCOC1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)[C@H]2CCOC2)C1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCNC1.O=CC(F)(F)F
• InChI: InChI=1S/C32H36N6O3.C23H23N5O.C9H15NO3.C2HF3O.2CH4/c1-22-29(23-10-12-27(13-11-23)41-26-7-4-3-5-8-26)30-31(33)34-21-35-32(30)38(22)24-14-17-37(19-24)28(39)9-6-16-36(2)25-15-18-40-20-25;1-15-20(16-7-9-19(10-8-16)29-18-5-3-2-4-6-18)21-22(24)26-14-27-23(21)28(15)17-11-12-25-13-17;1-10(5-2-3-9(11)12)8-4-6-13-7-8;3-2(4,5)1-6;;/h3-13,21,24-25H,14-20H2,1-2H3,(H2,33,34,35);2-10,14,17,25H,11-13H2,1H3,(H2,24,26,27);2-3,8H,4-7H2,1H3,(H,11,12);1H;2*1H4/b9-6+;;3-2+;;;/t24-,25+;17-;8-;;;/m110.../s1
• InChIKey: LKCVUSJBLZWKRZ-CYTMAFLFSA-N
• XLogP: 11.51
• TPSA: 243.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1253.48
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde (CID 159374354) is (E)-1-[(3R)-3-[4-amino-6-methyl-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;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde is C.C.CN(C/C=C/C(=O)O)[C@H]1CCOC1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)[C@H]2CCOC2)C1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCNC1.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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?

The InChIKey is LKCVUSJBLZWKRZ-CYTMAFLFSA-N. The full InChI is InChI=1S/C32H36N6O3.C23H23N5O.C9H15NO3.C2HF3O.2CH4/c1-22-29(23-10-12-27(13-11-23)41-26-7-4-3-5-8-26)30-31(33)34-21-35-32(30)38(22)24-14-17-37(19-24)28(39)9-6-16-36(2)25-15-18-40-20-25;1-15-20(16-7-9-19(10-8-16)29-18-5-3-2-4-6-18)21-22(24)26-14-27-23(21)28(15)17-11-12-25-13-17;1-10(5-2-3-9(11)12)8-4-6-13-7-8;3-2(4,5)1-6;;/h3-13,21,24-25H,14-20H2,1-2H3,(H2,33,34,35);2-10,14,17,25H,11-13H2,1H3,(H2,24,26,27);2-3,8H,4-7H2,1H3,(H,11,12);1H;2*1H4/b9-6+;;3-2+;;;/t24-,25+;17-;8-;;;/m110.../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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1253.48 g/mol, XLogP of 11.51, 16 rotatable bonds, 4 hydrogen bond donors, and 18 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-[methyl-[(3S)-oxolan-3-yl]amino]but-2-en-1-one;methane;(E)-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enoic acid;6-methyl-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159374354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).