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

C71H85F3N12O8 — CID 158668376

IUPAC(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)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-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C31H34N6O2.C30H33N5O3.C6H11NO2.C2HF3O.C2H6/c1-35(2)17-6-9-26(38)36-18-16-23(19-36)37-29(22-10-11-22)27(28-30(32)33-20-34-31(28)37)21-12-14-25(15-13-21)39-24-7-4-3-5-8-24;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;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6;1-2/h3-9,12-15,20,22-23H,10-11,16-19H2,1-2H3,(H2,32,33,34);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);3-4H,5H2,1-2H3,(H,8,9);1H;1-2H3/b9-6+;;4-3+;;/t23-;21-;;;/m11.../s1/i;;;;1D
InChIKeyIDQIFOHKCOCDJA-OSCKQZQYSA-N
MW1292.54 g/mol
LogP13.74
Rot. Bonds16

About (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde (PubChem CID 158668376) has the molecular formula C71H85F3N12O8 and a molecular weight of 1292.54 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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde
PubChem CID158668376
Molecular FormulaC71H85F3N12O8
Molecular Weight1292.54 g/mol
Exact Mass1291.66
IUPAC Name(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)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-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde
SMILESCC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C)C/C=C/C(=O)O.O=CC(F)(F)F.[2H]CC
InChIInChI=1S/C31H34N6O2.C30H33N5O3.C6H11NO2.C2HF3O.C2H6/c1-35(2)17-6-9-26(38)36-18-16-23(19-36)37-29(22-10-11-22)27(28-30(32)33-20-34-31(28)37)21-12-14-25(15-13-21)39-24-7-4-3-5-8-24;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;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6;1-2/h3-9,12-15,20,22-23H,10-11,16-19H2,1-2H3,(H2,32,33,34);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);3-4H,5H2,1-2H3,(H,8,9);1H;1-2H3/b9-6+;;4-3+;;/t23-;21-;;;/m11.../s1/i;;;;1D
InChIKeyIDQIFOHKCOCDJA-OSCKQZQYSA-N
XLogP13.74
TPSA242.62 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001292.54
LogP ≤ 513.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

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-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)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-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde with MolForge

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Related Compounds

(E)-1-[(3R)-3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 74767404
(E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 74767575
(E)-1-[3-[4-amino-5-[4-(3-fluorophenoxy)phenyl]-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]piperidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 90150214
Tert-butyl 3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150285
tert-butyl (3R)-3-[4-amino-6-cyclopropyl-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150286
(E)-1-[(3R)-3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 90150290
(E)-1-[3-[4-amino-6-(difluoromethyl)-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
CID 90150291
(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)-1-[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 90150315
Tert-butyl 3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150436
tert-butyl (3R)-3-[6-(difluoromethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidine-1-carboxylate
CID 90150438
cyclopropyl-[3-[[6-[3-[2-fluoro-4-[2-[3-[[6-[3-(2-fluorophenoxy)prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidine-1-carbonyl]cyclopropyl]phenoxy]prop-1-ynyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]methanone
CID 123156958

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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde (CID 158668376) is (E)-1-[(3R)-3-[4-amino-6-cyclopropyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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.CN(C)C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(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-(dimethylamino)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-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde?
The InChIKey is IDQIFOHKCOCDJA-OSCKQZQYSA-N. The full InChI is InChI=1S/C31H34N6O2.C30H33N5O3.C6H11NO2.C2HF3O.C2H6/c1-35(2)17-6-9-26(38)36-18-16-23(19-36)37-29(22-10-11-22)27(28-30(32)33-20-34-31(28)37)21-12-14-25(15-13-21)39-24-7-4-3-5-8-24;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;1-7(2)5-3-4-6(8)9;3-2(4,5)1-6;1-2/h3-9,12-15,20,22-23H,10-11,16-19H2,1-2H3,(H2,32,33,34);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);3-4H,5H2,1-2H3,(H,8,9);1H;1-2H3/b9-6+;;4-3+;;/t23-;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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)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-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde has a molecular weight of 1292.54 g/mol, XLogP of 13.74, 16 rotatable bonds, 3 hydrogen bond donors, and 17 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-(dimethylamino)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-(dimethylamino)but-2-enoic acid;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 158668376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).