(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

C111H129F2N25O12S4 — CID 159582822

About (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

(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 (PubChem CID 159582822) has the molecular formula C111H129F2N25O12S4 and a molecular weight of 2171.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 159582822
• Molecular Formula: C111H129F2N25O12S4
• Molecular Weight: 2171.68 g/mol
• Exact Mass: 2169.91
• IUPAC Name: (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
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CC(C)C)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.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4ccccc4F)CC3)nc12
• InChI: InChI=1S/C29H31N7O3S.2C28H31FN6O3S.C26H36N6O3S/c1-18-21(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;1-17-19(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;1-17-19(13-27(36)31-17)12-20-15-30-35-26(33-22-10-11-22)14-25(34-28(20)35)32-21-8-6-18(7-9-21)16-39(37,38)24-5-3-2-4-23(24)29;1-16(2)14-36(34,35)15-18-4-6-21(7-5-18)29-23-12-24(30-22-8-9-22)32-26(31-23)20(13-27-32)10-19-11-25(33)28-17(19)3/h2-5,12,14,16,19,23-24,34H,1,6-11,13,17H2,(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);2-5,12,14-15,18,21-22,33H,1,6-11,13,16H2,(H,31,36)(H,32,34);10,12-13,16,18,21-22,30H,3-9,11,14-15H2,1-2H3,(H,28,33)(H,29,31)/b21-12+;19-11+;19-12+;19-10+
• InChIKey: MJFQJUZYRGZPAD-WQFDYUKMSA-N
• XLogP: 16.41
• TPSA: 493.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 33
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2171.68
LogP ≤ 5	16.41
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)CC(C)C)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.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NC3CCC(CS(=O)(=O)c4ccccc4F)CC3)nc12.

What is the InChIKey of (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?

The InChIKey is MJFQJUZYRGZPAD-WQFDYUKMSA-N. The full InChI is InChI=1S/C29H31N7O3S.2C28H31FN6O3S.C26H36N6O3S/c1-18-21(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;1-17-19(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;1-17-19(13-27(36)31-17)12-20-15-30-35-26(33-22-10-11-22)14-25(34-28(20)35)32-21-8-6-18(7-9-21)16-39(37,38)24-5-3-2-4-23(24)29;1-16(2)14-36(34,35)15-18-4-6-21(7-5-18)29-23-12-24(30-22-8-9-22)32-26(31-23)20(13-27-32)10-19-11-25(33)28-17(19)3/h2-5,12,14,16,19,23-24,34H,1,6-11,13,17H2,(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);2-5,12,14-15,18,21-22,33H,1,6-11,13,16H2,(H,31,36)(H,32,34);10,12-13,16,18,21-22,30H,3-9,11,14-15H2,1-2H3,(H,28,33)(H,29,31)/b21-12+;19-11+;19-12+;19-10+.

What are the key properties of (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?

(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 has a molecular weight of 2171.68 g/mol, XLogP of 16.41, 33 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 159582822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).