(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde

C58H61F5N12O6 — CID 159553069

IUPAC(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(F)n2[C@@H]1CCNC1.O=CC(F)(F)F
InChIInChI=1S/C28H29FN6O2.C22H20FN5O.C6H11NO2.C2HF3O/c1-33(2)15-6-9-23(36)34-16-14-20(17-34)35-26(29)24(25-27(30)31-18-32-28(25)35)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21;23-20-18(14-6-8-17(9-7-14)29-16-4-2-1-3-5-16)19-21(24)26-13-27-22(19)28(20)15-10-11-25-12-15;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6/h3-13,18,20H,14-17H2,1-2H3,(H2,30,31,32);1-9,13,15,25H,10-12H2,(H2,24,26,27);3-4H,5H2,1-2H3,(H,8,9);1H/b9-6+;;4-3+;/t20-;15-;;/m11../s1
InChIKeyMFQIUBODGZEZLN-NPCCEMGLSA-N
MW1117.19 g/mol
LogP9.59
Rot. Bonds14

About (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde (PubChem CID 159553069) has the molecular formula C58H61F5N12O6 and a molecular weight of 1117.19 g/mol. Its IUPAC name is (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
PubChem CID159553069
Molecular FormulaC58H61F5N12O6
Molecular Weight1117.19 g/mol
Exact Mass1116.48
IUPAC Name(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde
SMILESCN(C)C/C=C/C(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(F)n2[C@@H]1CCNC1.O=CC(F)(F)F
InChIInChI=1S/C28H29FN6O2.C22H20FN5O.C6H11NO2.C2HF3O/c1-33(2)15-6-9-23(36)34-16-14-20(17-34)35-26(29)24(25-27(30)31-18-32-28(25)35)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21;23-20-18(14-6-8-17(9-7-14)29-16-4-2-1-3-5-16)19-21(24)26-13-27-22(19)28(20)15-10-11-25-12-15;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6/h3-13,18,20H,14-17H2,1-2H3,(H2,30,31,32);1-9,13,15,25H,10-12H2,(H2,24,26,27);3-4H,5H2,1-2H3,(H,8,9);1H/b9-6+;;4-3+;/t20-;15-;;/m11../s1
InChIKeyMFQIUBODGZEZLN-NPCCEMGLSA-N
XLogP9.59
TPSA225.11 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.19
LogP ≤ 59.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

N-[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]prop-2-enamide
CID 139507339
(Z)-but-2-enedioic acid;7-[4-(4-methylpiperazin-1-yl)cyclohexyl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 46877814
(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 74221571
(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 74767327
(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 74767490
(E)-1-[3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 90150223
(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 90150338
(E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
CID 90150382
(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[2-methoxyethyl(methyl)amino]but-2-en-1-one
CID 90150383
(E)-1-[3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 90150534
1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 123257505
1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 123379406

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde (CID 159553069) is (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde is CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(F)n2[C@@H]1CCNC1.O=CC(F)(F)F.
What is the InChIKey of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde?
The InChIKey is MFQIUBODGZEZLN-NPCCEMGLSA-N. The full InChI is InChI=1S/C28H29FN6O2.C22H20FN5O.C6H11NO2.C2HF3O/c1-33(2)15-6-9-23(36)34-16-14-20(17-34)35-26(29)24(25-27(30)31-18-32-28(25)35)19-10-12-22(13-11-19)37-21-7-4-3-5-8-21;23-20-18(14-6-8-17(9-7-14)29-16-4-2-1-3-5-16)19-21(24)26-13-27-22(19)28(20)15-10-11-25-12-15;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6/h3-13,18,20H,14-17H2,1-2H3,(H2,30,31,32);1-9,13,15,25H,10-12H2,(H2,24,26,27);3-4H,5H2,1-2H3,(H,8,9);1H/b9-6+;;4-3+;/t20-;15-;;/m11../s1.
What are the key properties of (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-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-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde has a molecular weight of 1117.19 g/mol, XLogP of 9.59, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(3R)-3-[4-amino-6-fluoro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)but-2-enoic acid;6-fluoro-5-(4-phenoxyphenyl)-7-[(3R)-pyrrolidin-3-yl]pyrrolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159553069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).