(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

C111H111Cl2FN34O5 — CID 157471288

About (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 157471288) has the molecular formula C111H111Cl2FN34O5 and a molecular weight of 2091.25 g/mol. Its IUPAC name is (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• PubChem CID: 157471288
• Molecular Formula: C111H111Cl2FN34O5
• Molecular Weight: 2091.25 g/mol
• Exact Mass: 2088.88
• IUPAC Name: (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(Nc3ccc(C#N)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(Nc3ccc(C#N)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(Nc3cccc(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCCN(C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCCc3ccccn3)nc12
• InChI: InChI=1S/C23H20ClN7O.C23H20FN7O.C22H21ClN6O.C22H23N7O.C21H27N7O/c2*1-12-21(29-19-6-3-14(10-25)7-18(19)24)30-23-16(8-15-9-20(32)27-13(15)2)11-26-31(23)22(12)28-17-4-5-17;1-12-20(26-18-5-3-4-16(23)10-18)28-22-15(8-14-9-19(30)25-13(14)2)11-24-29(22)21(12)27-17-6-7-17;1-14-15(11-21(30)26-14)10-16-13-25-29-20(27-18-5-6-18)12-19(28-22(16)29)24-9-7-17-4-2-3-8-23-17;1-14-15(11-20(29)23-14)10-16-13-22-28-19(24-17-4-5-17)12-18(25-21(16)28)27-7-3-6-26(2)8-9-27/h2*3,6-8,11,17,28H,2,4-5,9H2,1H3,(H,27,32)(H,29,30);3-5,8,10-11,17,27H,2,6-7,9H2,1H3,(H,25,30)(H,26,28);2-4,8,10,12-13,18,27H,1,5-7,9,11H2,(H,24,28)(H,26,30);10,12-13,17,24H,1,3-9,11H2,2H3,(H,23,29)/b2*15-8+;14-8+;2*15-10+
• InChIKey: BVBLKKJEEJOGIJ-XHFAEXHPSA-N
• XLogP: 17.14
• TPSA: 471.67 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 34
• Rotatable Bonds: 26
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2091.25
LogP ≤ 5	17.14
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 157471288) is (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one.

What is the SMILES notation for (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The canonical SMILES for (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(Nc3ccc(C#N)cc3Cl)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(Nc3ccc(C#N)cc3F)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(Nc3cccc(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(N3CCCN(C)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(NCCc3ccccn3)nc12.

What is the InChIKey of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

The InChIKey is BVBLKKJEEJOGIJ-XHFAEXHPSA-N. The full InChI is InChI=1S/C23H20ClN7O.C23H20FN7O.C22H21ClN6O.C22H23N7O.C21H27N7O/c2*1-12-21(29-19-6-3-14(10-25)7-18(19)24)30-23-16(8-15-9-20(32)27-13(15)2)11-26-31(23)22(12)28-17-4-5-17;1-12-20(26-18-5-3-4-16(23)10-18)28-22-15(8-14-9-19(30)25-13(14)2)11-24-29(22)21(12)27-17-6-7-17;1-14-15(11-21(30)26-14)10-16-13-25-29-20(27-18-5-6-18)12-19(28-22(16)29)24-9-7-17-4-2-3-8-23-17;1-14-15(11-20(29)23-14)10-16-13-22-28-19(24-17-4-5-17)12-18(25-21(16)28)27-7-3-6-26(2)8-9-27/h2*3,6-8,11,17,28H,2,4-5,9H2,1H3,(H,27,32)(H,29,30);3-5,8,10-11,17,27H,2,6-7,9H2,1H3,(H,25,30)(H,26,28);2-4,8,10,12-13,18,27H,1,5-7,9,11H2,(H,24,28)(H,26,30);10,12-13,17,24H,1,3-9,11H2,2H3,(H,23,29)/b2*15-8+;14-8+;2*15-10+.

What are the key properties of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one?

(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 2091.25 g/mol, XLogP of 17.14, 26 rotatable bonds, 14 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;3-chloro-4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]benzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;4-[[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-fluorobenzonitrile;(4E)-4-[[7-(cyclopropylamino)-5-(2-pyridin-2-ylethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 157471288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).