(4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one

C100H105ClFN33O5S2 — CID 158960671

About (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one

(4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one (PubChem CID 158960671) has the molecular formula C100H105ClFN33O5S2 and a molecular weight of 1967.75 g/mol. Its IUPAC name is (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one
• PubChem CID: 158960671
• Molecular Formula: C100H105ClFN33O5S2
• Molecular Weight: 1967.75 g/mol
• Exact Mass: 1965.81
• IUPAC Name: (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one
• SMILES: C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(N3CCN(c4ncccc4C#N)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC(C)N3CCOCC3)cc(Nc3cc(Cl)ccc3F)nc12.C=c1[nH]c(=O)s/c1=C\c1cnn2c(NC3CC3)c(C)c(N3CCN(c4ccccn4)CC3)nc12.C=c1[nH]c(=O)s/c1=C\c1cnn2c(NC3CC3)c(C)c(N3CCN(c4ncccc4C#N)CC3)nc12
• InChI: InChI=1S/C26H27N9O.C25H27ClFN7O2.C25H25N9OS.C24H26N8OS/c1-16-23(33-8-10-34(11-9-33)25-18(14-27)4-3-7-28-25)32-26-20(12-19-13-22(36)30-17(19)2)15-29-35(26)24(16)31-21-5-6-21;1-15(33-5-7-36-8-6-33)13-28-23-12-22(31-21-11-19(26)3-4-20(21)27)32-25-18(14-29-34(23)25)9-17-10-24(35)30-16(17)2;1-15-21(32-8-10-33(11-9-32)23-17(13-26)4-3-7-27-23)31-24-18(12-20-16(2)29-25(35)36-20)14-28-34(24)22(15)30-19-5-6-19;1-15-21(31-11-9-30(10-12-31)20-5-3-4-8-25-20)29-23-17(13-19-16(2)27-24(33)34-19)14-26-32(23)22(15)28-18-6-7-18/h3-4,7,12,15,21,31H,2,5-6,8-11,13H2,1H3,(H,30,36);3-4,9,11-12,14-15,28H,2,5-8,10,13H2,1H3,(H,30,35)(H,31,32);3-4,7,12,14,19,30H,2,5-6,8-11H2,1H3,(H,29,35);3-5,8,13-14,18,28H,2,6-7,9-12H2,1H3,(H,27,33)/b19-12+;17-9+;20-12-;19-13-
• InChIKey: JMOUPVIMGTWFLN-NCQMXLJHSA-N
• XLogP: 8.95
• TPSA: 422.99 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 22
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1967.75
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one?

The IUPAC name of (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one (CID 158960671) is (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one.

What is the SMILES notation for (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one?

The canonical SMILES for (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(N3CCN(c4ncccc4C#N)CC3)nc12.C=C1NC(=O)C/C1=C\c1cnn2c(NCC(C)N3CCOCC3)cc(Nc3cc(Cl)ccc3F)nc12.C=c1[nH]c(=O)s/c1=C\c1cnn2c(NC3CC3)c(C)c(N3CCN(c4ccccn4)CC3)nc12.C=c1[nH]c(=O)s/c1=C\c1cnn2c(NC3CC3)c(C)c(N3CCN(c4ncccc4C#N)CC3)nc12.

What is the InChIKey of (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one?

The InChIKey is JMOUPVIMGTWFLN-NCQMXLJHSA-N. The full InChI is InChI=1S/C26H27N9O.C25H27ClFN7O2.C25H25N9OS.C24H26N8OS/c1-16-23(33-8-10-34(11-9-33)25-18(14-27)4-3-7-28-25)32-26-20(12-19-13-22(36)30-17(19)2)15-29-35(26)24(16)31-21-5-6-21;1-15(33-5-7-36-8-6-33)13-28-23-12-22(31-21-11-19(26)3-4-20(21)27)32-25-18(14-29-34(23)25)9-17-10-24(35)30-16(17)2;1-15-21(32-8-10-33(11-9-32)23-17(13-26)4-3-7-27-23)31-24-18(12-20-16(2)29-25(35)36-20)14-28-34(24)22(15)30-19-5-6-19;1-15-21(31-11-9-30(10-12-31)20-5-3-4-8-25-20)29-23-17(13-19-16(2)27-24(33)34-19)14-26-32(23)22(15)28-18-6-7-18/h3-4,7,12,15,21,31H,2,5-6,8-11,13H2,1H3,(H,30,36);3-4,9,11-12,14-15,28H,2,5-8,10,13H2,1H3,(H,30,35)(H,31,32);3-4,7,12,14,19,30H,2,5-6,8-11H2,1H3,(H,29,35);3-5,8,13-14,18,28H,2,6-7,9-12H2,1H3,(H,27,33)/b19-12+;17-9+;20-12-;19-13-.

What are the key properties of (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one?

(4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one has a molecular weight of 1967.75 g/mol, XLogP of 8.95, 22 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[5-(5-chloro-2-fluoroanilino)-7-(2-morpholin-4-ylpropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(E)-(2-methylidene-5-oxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;2-[4-[7-(cyclopropylamino)-6-methyl-3-[(Z)-(4-methylidene-2-oxo-1,3-thiazolidin-5-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]pyridine-3-carbonitrile;(5Z)-5-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 158960671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).