(5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one

C105H114ClN33O6S4 — CID 159305936

About (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one

(5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one (PubChem CID 159305936) has the molecular formula C105H114ClN33O6S4 and a molecular weight of 2098.01 g/mol. Its IUPAC name is (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one
• PubChem CID: 159305936
• Molecular Formula: C105H114ClN33O6S4
• Molecular Weight: 2098.01 g/mol
• Exact Mass: 2095.82
• IUPAC Name: (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one
• SMILES: C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(O)c4)nc23)C(=O)N1.C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4)nc23)sc(=O)n1C.C=c1[nH]c(=O)/c(=C/c2cnn3c(NC4CC4)cc(N4CCN(c5ccccn5)CC4)nc23)s1.C=c1[nH]c(=O)s/c1=C\c1cnn2c(NC3CC3)cc(N3CCCN(C)CC3)nc12.C=c1[nH]c(=O)s/c1=C\c1cnn2c(NC3CC3)cc(NCCN(CC)CC)nc12
• InChI: InChI=1S/C23H24N8OS.C21H19ClN6OS.C21H19N5O2.C20H25N7OS.C20H27N7OS/c1-15-26-23(32)18(33-15)12-16-14-25-31-21(27-17-5-6-17)13-20(28-22(16)31)30-10-8-29(9-11-30)19-4-2-3-7-24-19;1-12-17(30-21(29)27(12)2)8-13-11-23-28-19(25-15-6-7-15)10-18(26-20(13)28)24-16-5-3-4-14(22)9-16;1-12-7-14(21(28)23-12)8-15-11-22-26-19(24-16-5-6-16)10-18(25-20(15)26)13-3-2-4-17(27)9-13;1-13-16(29-20(28)22-13)10-14-12-21-27-18(23-15-4-5-15)11-17(24-19(14)27)26-7-3-6-25(2)8-9-26;1-4-26(5-2)9-8-21-17-11-18(24-15-6-7-15)27-19(25-17)14(12-22-27)10-16-13(3)23-20(28)29-16/h2-4,7,12-14,17,27H,1,5-6,8-11H2,(H,26,32);3-5,8-11,15,25H,1,6-7H2,2H3,(H,24,26);2-4,8-11,16,24,27H,1,5-7H2,(H,23,28);10-12,15,23H,1,3-9H2,2H3,(H,22,28);10-12,15,24H,3-9H2,1-2H3,(H,21,25)(H,23,28)/b18-12-;17-8-;14-8+;2*16-10-
• InChIKey: LBXMUQJYPUOATR-LSQGGQDYSA-N
• XLogP: 8.29
• TPSA: 434.16 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 39
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2098.01
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one (CID 159305936) is (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one is C=C1C/C(=C\c2cnn3c(NC4CC4)cc(-c4cccc(O)c4)nc23)C(=O)N1.C=c1/c(=C/c2cnn3c(NC4CC4)cc(Nc4cccc(Cl)c4)nc23)sc(=O)n1C.C=c1[nH]c(=O)/c(=C/c2cnn3c(NC4CC4)cc(N4CCN(c5ccccn5)CC4)nc23)s1.C=c1[nH]c(=O)s/c1=C\c1cnn2c(NC3CC3)cc(N3CCCN(C)CC3)nc12.C=c1[nH]c(=O)s/c1=C\c1cnn2c(NC3CC3)cc(NCCN(CC)CC)nc12.

What is the InChIKey of (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one?

The InChIKey is LBXMUQJYPUOATR-LSQGGQDYSA-N. The full InChI is InChI=1S/C23H24N8OS.C21H19ClN6OS.C21H19N5O2.C20H25N7OS.C20H27N7OS/c1-15-26-23(32)18(33-15)12-16-14-25-31-21(27-17-5-6-17)13-20(28-22(16)31)30-10-8-29(9-11-30)19-4-2-3-7-24-19;1-12-17(30-21(29)27(12)2)8-13-11-23-28-19(25-15-6-7-15)10-18(26-20(13)28)24-16-5-3-4-14(22)9-16;1-12-7-14(21(28)23-12)8-15-11-22-26-19(24-16-5-6-16)10-18(25-20(15)26)13-3-2-4-17(27)9-13;1-13-16(29-20(28)22-13)10-14-12-21-27-18(23-15-4-5-15)11-17(24-19(14)27)26-7-3-6-25(2)8-9-26;1-4-26(5-2)9-8-21-17-11-18(24-15-6-7-15)27-19(25-17)14(12-22-27)10-16-13(3)23-20(28)29-16/h2-4,7,12-14,17,27H,1,5-6,8-11H2,(H,26,32);3-5,8-11,15,25H,1,6-7H2,2H3,(H,24,26);2-4,8-11,16,24,27H,1,5-7H2,(H,23,28);10-12,15,23H,1,3-9H2,2H3,(H,22,28);10-12,15,24H,3-9H2,1-2H3,(H,21,25)(H,23,28)/b18-12-;17-8-;14-8+;2*16-10-.

What are the key properties of (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one?

(5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one has a molecular weight of 2098.01 g/mol, XLogP of 8.29, 27 rotatable bonds, 12 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[5-(3-chloroanilino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-3-methyl-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-[2-(diethylamino)ethylamino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-methyl-1,4-diazepan-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-4-methylidene-1,3-thiazolidin-2-one;(5Z)-5-[[7-(cyclopropylamino)-5-(4-pyridin-2-ylpiperazin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-2-methylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 159305936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).