(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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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

C125H133ClFN41O6S2 — CID 159043472

IUPAC(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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(N3CCN(c4ccccn4)CC3)nc12.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
InChIInChI=1S/C26H27N9O.C25H27ClFN7O2.C25H25N9OS.C25H28N8O.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;1-16-23(32-11-9-31(10-12-32)21-5-3-4-8-26-21)30-25-19(13-18-14-22(34)28-17(18)2)15-27-33(25)24(16)29-20-6-7-20;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);3-5,8,13,15,20,29H,2,6-7,9-12,14H2,1H3,(H,28,34);3-5,8,13-14,18,28H,2,6-7,9-12H2,1H3,(H,27,33)/b19-12+;17-9+;20-12-;18-13+;19-13-
InChIKeyJWJDEXIISUDBFG-YSZYIARXSA-N
MW2424.30 g/mol
LogP11.70
Rot. Bonds27

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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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 159043472) has the molecular formula C125H133ClFN41O6S2 and a molecular weight of 2424.30 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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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 CID159043472
Molecular FormulaC125H133ClFN41O6S2
Molecular Weight2424.30 g/mol
Exact Mass2422.05
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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(NC3CC3)c(C)c(N3CCN(c4ccccn4)CC3)nc12.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
InChIInChI=1S/C26H27N9O.C25H27ClFN7O2.C25H25N9OS.C25H28N8O.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;1-16-23(32-11-9-31(10-12-32)21-5-3-4-8-26-21)30-25-19(13-18-14-22(34)28-17(18)2)15-27-33(25)24(16)29-20-6-7-20;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);3-5,8,13,15,20,29H,2,6-7,9-12,14H2,1H3,(H,28,34);3-5,8,13-14,18,28H,2,6-7,9-12H2,1H3,(H,27,33)/b19-12+;17-9+;20-12-;18-13+;19-13-
InChIKeyJWJDEXIISUDBFG-YSZYIARXSA-N
XLogP11.70
TPSA513.68 Ų
H-Bond Donors11
H-Bond Acceptors44
Rotatable Bonds27
Heavy Atoms176
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002424.30
LogP ≤ 511.70
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1044

Analyze (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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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 with MolForge

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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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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 159043472) 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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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(c4ccccn4)CC3)nc12.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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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 JWJDEXIISUDBFG-YSZYIARXSA-N. The full InChI is InChI=1S/C26H27N9O.C25H27ClFN7O2.C25H25N9OS.C25H28N8O.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;1-16-23(32-11-9-31(10-12-32)21-5-3-4-8-26-21)30-25-19(13-18-14-22(34)28-17(18)2)15-27-33(25)24(16)29-20-6-7-20;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);3-5,8,13,15,20,29H,2,6-7,9-12,14H2,1H3,(H,28,34);3-5,8,13-14,18,28H,2,6-7,9-12H2,1H3,(H,27,33)/b19-12+;17-9+;20-12-;18-13+;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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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 2424.30 g/mol, XLogP of 11.70, 27 rotatable bonds, 11 hydrogen bond donors, and 44 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;(4E)-4-[[7-(cyclopropylamino)-6-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(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 159043472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).