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

C60H67F3N12O6 — CID 160747773

IUPAC(E)-1-[(3R)-3-[4-amino-6-methyl-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-methyl-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)O.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C)C1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCNC1.O=CC(F)(F)F
InChIInChI=1S/C29H32N6O2.C23H23N5O.C6H11NO2.C2HF3O/c1-20-26(21-11-13-24(14-12-21)37-23-8-5-4-6-9-23)27-28(30)31-19-32-29(27)35(20)22-15-17-34(18-22)25(36)10-7-16-33(2)3;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;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6/h4-14,19,22H,15-18H2,1-3H3,(H2,30,31,32);2-10,14,17,25H,11-13H2,1H3,(H2,24,26,27);3-4H,5H2,1-2H3,(H,8,9);1H/b10-7+;;4-3+;/t22-;17-;;/m11../s1
InChIKeyRWKIGHLJFLZNIA-CTBLHSCMSA-N
MW1109.27 g/mol
LogP9.92
Rot. Bonds14

About (E)-1-[(3R)-3-[4-amino-6-methyl-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-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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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 160747773) has the molecular formula C60H67F3N12O6 and a molecular weight of 1109.27 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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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 CID160747773
Molecular FormulaC60H67F3N12O6
Molecular Weight1109.27 g/mol
Exact Mass1108.53
IUPAC Name(E)-1-[(3R)-3-[4-amino-6-methyl-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-methyl-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)O.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C)C1.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCNC1.O=CC(F)(F)F
InChIInChI=1S/C29H32N6O2.C23H23N5O.C6H11NO2.C2HF3O/c1-20-26(21-11-13-24(14-12-21)37-23-8-5-4-6-9-23)27-28(30)31-19-32-29(27)35(20)22-15-17-34(18-22)25(36)10-7-16-33(2)3;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;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6/h4-14,19,22H,15-18H2,1-3H3,(H2,30,31,32);2-10,14,17,25H,11-13H2,1H3,(H2,24,26,27);3-4H,5H2,1-2H3,(H,8,9);1H/b10-7+;;4-3+;/t22-;17-;;/m11../s1
InChIKeyRWKIGHLJFLZNIA-CTBLHSCMSA-N
XLogP9.92
TPSA225.11 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001109.27
LogP ≤ 59.92
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-methyl-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-methyl-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

(E)-1-[(3R)-3-[4-amino-6-methyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one
CID 90150444
(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
4-amino-7-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile;tert-butyl (3R)-3-[4-amino-6-bromo-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[4-amino-6-cyano-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate;copper(1+);deuterioethane;deuterio(fluoro)methane;(E)-4-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde;cyanide
CID 159299384
(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 90150314
(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[4,6-diamino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 86719408
6-methyl-5-(4-phenoxyphenyl)-7-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-4-amine
CID 90150400
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 71208697
(E)-1-[(3R)-3-[4-amino-6-ethynyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 90150475
CID 157317413
CID 157317413
(E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 71208910
4-amino-7-[1-[(E)-4-[methyl(oxolan-3-yl)amino]but-2-enoyl]pyrrolidin-3-yl]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidine-6-carbonitrile
CID 90150348
(E)-1-[(3R)-3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-chloro-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[methyl-[(3R)-oxolan-3-yl]amino]but-2-en-1-one;(E)-1-[(3R)-3-[4-amino-6-chloro-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
CID 158168998

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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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 160747773) is (E)-1-[(3R)-3-[4-amino-6-methyl-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-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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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 CN(C)C/C=C/C(=O)O.Cc1c(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc2n1[C@@H]1CCN(C(=O)/C=C/CN(C)C)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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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 RWKIGHLJFLZNIA-CTBLHSCMSA-N. The full InChI is InChI=1S/C29H32N6O2.C23H23N5O.C6H11NO2.C2HF3O/c1-20-26(21-11-13-24(14-12-21)37-23-8-5-4-6-9-23)27-28(30)31-19-32-29(27)35(20)22-15-17-34(18-22)25(36)10-7-16-33(2)3;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;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6/h4-14,19,22H,15-18H2,1-3H3,(H2,30,31,32);2-10,14,17,25H,11-13H2,1H3,(H2,24,26,27);3-4H,5H2,1-2H3,(H,8,9);1H/b10-7+;;4-3+;/t22-;17-;;/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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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-(dimethylamino)but-2-en-1-one;(E)-4-(dimethylamino)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 1109.27 g/mol, XLogP of 9.92, 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-methyl-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-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 160747773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).