(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile

C114H123F3N26O12S4 — CID 157054709

IUPAC(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4ccc(F)cc4F)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4cccc(C#N)c4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4cccc(F)c4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4ccccc4C#N)CC3)nc12
InChIInChI=1S/2C29H31N7O3S.C28H30F2N6O3S.C28H31FN6O3S/c1-18-21(13-28(37)32-18)12-22-16-31-36-27(34-24-9-10-24)14-26(35-29(22)36)33-23-7-5-19(6-8-23)17-40(38,39)25-4-2-3-20(11-25)15-30;1-18-21(13-28(37)32-18)12-22-16-31-36-27(34-24-10-11-24)14-26(35-29(22)36)33-23-8-6-19(7-9-23)17-40(38,39)25-5-3-2-4-20(25)15-30;1-16-18(11-27(37)32-16)10-19-14-31-36-26(34-22-7-8-22)13-25(35-28(19)36)33-21-5-2-17(3-6-21)15-40(38,39)24-9-4-20(29)12-23(24)30;1-17-19(12-27(36)31-17)11-20-15-30-35-26(33-23-9-10-23)14-25(34-28(20)35)32-22-7-5-18(6-8-22)16-39(37,38)24-4-2-3-21(29)13-24/h2-4,11-12,14,16,19,23-24,34H,1,5-10,13,17H2,(H,32,37)(H,33,35);2-5,12,14,16,19,23-24,34H,1,6-11,13,17H2,(H,32,37)(H,33,35);4,9-10,12-14,17,21-22,34H,1-3,5-8,11,15H2,(H,32,37)(H,33,35);2-4,11,13-15,18,22-23,33H,1,5-10,12,16H2,(H,31,36)(H,32,34)/b2*21-12+;18-10+;19-11+
InChIKeyAAPQWWSXMSTEAP-JVAGICOSSA-N
MW2234.67 g/mol
LogP16.82
Rot. Bonds32

About (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile

(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile (PubChem CID 157054709) has the molecular formula C114H123F3N26O12S4 and a molecular weight of 2234.67 g/mol. Its IUPAC name is (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile.

Molecular Properties

Compound Name(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile
PubChem CID157054709
Molecular FormulaC114H123F3N26O12S4
Molecular Weight2234.67 g/mol
Exact Mass2232.86
IUPAC Name(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4ccc(F)cc4F)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4cccc(C#N)c4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4cccc(F)c4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4ccccc4C#N)CC3)nc12
InChIInChI=1S/2C29H31N7O3S.C28H30F2N6O3S.C28H31FN6O3S/c1-18-21(13-28(37)32-18)12-22-16-31-36-27(34-24-9-10-24)14-26(35-29(22)36)33-23-7-5-19(6-8-23)17-40(38,39)25-4-2-3-20(11-25)15-30;1-18-21(13-28(37)32-18)12-22-16-31-36-27(34-24-10-11-24)14-26(35-29(22)36)33-23-8-6-19(7-9-23)17-40(38,39)25-5-3-2-4-20(25)15-30;1-16-18(11-27(37)32-16)10-19-14-31-36-26(34-22-7-8-22)13-25(35-28(19)36)33-21-5-2-17(3-6-21)15-40(38,39)24-9-4-20(29)12-23(24)30;1-17-19(12-27(36)31-17)11-20-15-30-35-26(33-23-9-10-23)14-25(34-28(20)35)32-22-7-5-18(6-8-22)16-39(37,38)24-4-2-3-21(29)13-24/h2-4,11-12,14,16,19,23-24,34H,1,5-10,13,17H2,(H,32,37)(H,33,35);2-5,12,14,16,19,23-24,34H,1,6-11,13,17H2,(H,32,37)(H,33,35);4,9-10,12-14,17,21-22,34H,1-3,5-8,11,15H2,(H,32,37)(H,33,35);2-4,11,13-15,18,22-23,33H,1,5-10,12,16H2,(H,31,36)(H,32,34)/b2*21-12+;18-10+;19-11+
InChIKeyAAPQWWSXMSTEAP-JVAGICOSSA-N
XLogP16.82
TPSA517.54 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds32
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002234.67
LogP ≤ 516.82
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Analyze (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 158244654
CID 158244654
(4E)-4-[[5-[[4-(butylsulfonylmethyl)cyclohexyl]amino]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(2-methylpropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(propylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 161561880
(3E)-3-[[7-(cyclopropylamino)-5-[2-(2,3-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[2-(2,4-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-[2-(3,5-difluorophenyl)ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-(2-thiophen-2-ylethyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 157506738
(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile
CID 158566936
(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-[[4-(2-methylpropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159582822
(4E)-4-[[7-(cyclopropylamino)-5-[[4-(3-cyclopropyl-2-oxopropyl)cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[2-(1-methylcyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[2-(2-methylcyclopropyl)-2-oxoethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile
CID 160339724

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile?
The IUPAC name of (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile (CID 157054709) is (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile.
What is the SMILES notation for (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile?
The canonical SMILES for (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4ccc(F)cc4F)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4cccc(C#N)c4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4cccc(F)c4)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4ccccc4C#N)CC3)nc12.
What is the InChIKey of (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile?
The InChIKey is AAPQWWSXMSTEAP-JVAGICOSSA-N. The full InChI is InChI=1S/2C29H31N7O3S.C28H30F2N6O3S.C28H31FN6O3S/c1-18-21(13-28(37)32-18)12-22-16-31-36-27(34-24-9-10-24)14-26(35-29(22)36)33-23-7-5-19(6-8-23)17-40(38,39)25-4-2-3-20(11-25)15-30;1-18-21(13-28(37)32-18)12-22-16-31-36-27(34-24-10-11-24)14-26(35-29(22)36)33-23-8-6-19(7-9-23)17-40(38,39)25-5-3-2-4-20(25)15-30;1-16-18(11-27(37)32-16)10-19-14-31-36-26(34-22-7-8-22)13-25(35-28(19)36)33-21-5-2-17(3-6-21)15-40(38,39)24-9-4-20(29)12-23(24)30;1-17-19(12-27(36)31-17)11-20-15-30-35-26(33-23-9-10-23)14-25(34-28(20)35)32-22-7-5-18(6-8-22)16-39(37,38)24-4-2-3-21(29)13-24/h2-4,11-12,14,16,19,23-24,34H,1,5-10,13,17H2,(H,32,37)(H,33,35);2-5,12,14,16,19,23-24,34H,1,6-11,13,17H2,(H,32,37)(H,33,35);4,9-10,12-14,17,21-22,34H,1-3,5-8,11,15H2,(H,32,37)(H,33,35);2-4,11,13-15,18,22-23,33H,1,5-10,12,16H2,(H,31,36)(H,32,34)/b2*21-12+;18-10+;19-11+.
What are the key properties of (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile?
(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile has a molecular weight of 2234.67 g/mol, XLogP of 16.82, 32 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[7-(cyclopropylamino)-5-[[4-[(2,4-difluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-[[4-[(3-fluorophenyl)sulfonylmethyl]cyclohexyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile;3-[[4-[[7-(cyclopropylamino)-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methylsulfonyl]benzonitrile is sourced from PubChem (CID 157054709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).