(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one

C105H91ClF5N31O6S — CID 159859187

About (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one

(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (PubChem CID 159859187) has the molecular formula C105H91ClF5N31O6S and a molecular weight of 2045.60 g/mol. Its IUPAC name is (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
• PubChem CID: 159859187
• Molecular Formula: C105H91ClF5N31O6S
• Molecular Weight: 2045.60 g/mol
• Exact Mass: 2043.71
• IUPAC Name: (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(C#N)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(F)c3)nc12.C=c1[nH]c(=O)/c(=C/c2cnn3c(NC4CC4)cc(-c4ccnc(F)c4)nc23)s1.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(OC(F)(F)F)c3)nc12
• InChI: InChI=1S/C23H20N6O.C21H19ClN6O.C21H18F3N7O2.C21H19FN6O.C19H15FN6OS/c1-14-7-17(23(30)26-14)10-18-13-25-29-21(27-19-5-6-19)11-20(28-22(18)29)9-15-3-2-4-16(8-15)12-24;1-12-13(8-20(29)24-12)7-14-11-23-28-19(26-16-5-6-16)10-18(27-21(14)28)25-17-4-2-3-15(22)9-17;1-11-16(29-20(32)26-11)7-12-10-25-31-18(28-13-5-6-13)9-17(30-19(12)31)27-14-3-2-4-15(8-14)33-21(22,23)24;1-12-13(8-20(29)24-12)7-14-11-23-28-19(26-16-5-6-16)10-18(27-21(14)28)25-17-4-2-3-15(22)9-17;1-10-23-19(27)15(28-10)6-12-9-22-26-17(24-13-2-3-13)8-14(25-18(12)26)11-4-5-21-16(20)7-11/h2-4,8,10-11,13,19,27H,1,5-7,9H2,(H,26,30);2-4,7,9-11,16,26H,1,5-6,8H2,(H,24,29)(H,25,27);2-4,7-10,13,28H,1,5-6H2,(H,27,30)(H2,26,29,32);2-4,7,9-11,16,26H,1,5-6,8H2,(H,24,29)(H,25,27);4-9,13,24H,1-3H2,(H,23,27)/b17-10+;13-7+;16-7-;13-7+;15-6-
• InChIKey: NQXLUXJFHANIDQ-ABKUNFMBSA-N
• XLogP: 14.60
• TPSA: 461.91 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2045.60
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?

The IUPAC name of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one (CID 159859187) is (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one.

What is the SMILES notation for (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?

The canonical SMILES for (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(Cc4cccc(C#N)c4)nc23)C(=O)N1.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(Cl)c3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(F)c3)nc12.C=c1[nH]c(=O)/c(=C/c2cnn3c(NC4CC4)cc(-c4ccnc(F)c4)nc23)s1.C=c1[nH]c(=O)[nH]/c1=C\c1cnn2c(NC3CC3)cc(Nc3cccc(OC(F)(F)F)c3)nc12.

What is the InChIKey of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?

The InChIKey is NQXLUXJFHANIDQ-ABKUNFMBSA-N. The full InChI is InChI=1S/C23H20N6O.C21H19ClN6O.C21H18F3N7O2.C21H19FN6O.C19H15FN6OS/c1-14-7-17(23(30)26-14)10-18-13-25-29-21(27-19-5-6-19)11-20(28-22(18)29)9-15-3-2-4-16(8-15)12-24;1-12-13(8-20(29)24-12)7-14-11-23-28-19(26-16-5-6-16)10-18(27-21(14)28)25-17-4-2-3-15(22)9-17;1-11-16(29-20(32)26-11)7-12-10-25-31-18(28-13-5-6-13)9-17(30-19(12)31)27-14-3-2-4-15(8-14)33-21(22,23)24;1-12-13(8-20(29)24-12)7-14-11-23-28-19(26-16-5-6-16)10-18(27-21(14)28)25-17-4-2-3-15(22)9-17;1-10-23-19(27)15(28-10)6-12-9-22-26-17(24-13-2-3-13)8-14(25-18(12)26)11-4-5-21-16(20)7-11/h2-4,8,10-11,13,19,27H,1,5-7,9H2,(H,26,30);2-4,7,9-11,16,26H,1,5-6,8H2,(H,24,29)(H,25,27);2-4,7-10,13,28H,1,5-6H2,(H,27,30)(H2,26,29,32);2-4,7,9-11,16,26H,1,5-6,8H2,(H,24,29)(H,25,27);4-9,13,24H,1-3H2,(H,23,27)/b17-10+;13-7+;16-7-;13-7+;15-6-.

What are the key properties of (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one?

(4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one has a molecular weight of 2045.60 g/mol, XLogP of 14.60, 25 rotatable bonds, 14 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(4E)-4-[[7-(cyclopropylamino)-5-(3-fluoroanilino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(2-fluoro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one;3-[[7-(cyclopropylamino)-3-[(E)-(5-methylidene-2-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]methyl]benzonitrile;(4Z)-4-[[7-(cyclopropylamino)-5-[3-(trifluoromethoxy)anilino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylideneimidazolidin-2-one is sourced from PubChem (CID 159859187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).