(5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

C123H113N27O15S7 — CID 158908771

About (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione

(5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (PubChem CID 158908771) has the molecular formula C123H113N27O15S7 and a molecular weight of 2433.90 g/mol. Its IUPAC name is (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• PubChem CID: 158908771
• Molecular Formula: C123H113N27O15S7
• Molecular Weight: 2433.90 g/mol
• Exact Mass: 2431.70
• IUPAC Name: (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione
• SMILES: CCCCN(C)c1nccc(/C=C2\SC(=O)CC2=O)n1.CN(c1ccncc1)c1nccc(/C=C2\SC(=O)CC2=O)n1.CN1CCC(CCc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.Nc1ccc2c(c1)CN(c1nccc(/C=C3\SC(=O)CC3=O)n1)CC2.O=C1CC(=O)/C(=C/c2ccnc(N3C=Cc4ccccc4C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(c4nc(-c5ccncc5)no4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC4=C(C3)c3ccccc3C4)n2)S1
• InChI: InChI=1S/C21H18N6O3S.C21H17N3O2S.C18H16N4O2S.C18H13N3O2S.C16H20N4O2S.C15H12N4O2S.C14H17N3O2S/c28-16-12-18(29)31-17(16)11-15-3-8-23-21(24-15)27-9-4-14(5-10-27)20-25-19(26-30-20)13-1-6-22-7-2-13;25-18-11-20(26)27-19(18)10-15-5-7-22-21(23-15)24-8-6-14-9-13-3-1-2-4-16(13)17(14)12-24;19-13-2-1-11-4-6-22(10-12(11)7-13)18-20-5-3-14(21-18)8-16-15(23)9-17(24)25-16;22-15-10-17(23)24-16(15)9-14-5-7-19-18(20-14)21-8-6-12-3-1-2-4-13(12)11-21;1-20-8-5-11(6-9-20)2-3-14-17-7-4-12(18-14)10-13-15(21)19-16(22)23-13;1-19(11-3-5-16-6-4-11)15-17-7-2-10(18-15)8-13-12(20)9-14(21)22-13;1-3-4-7-17(2)14-15-6-5-10(16-14)8-12-11(18)9-13(19)20-12/h1-3,6-8,11,14H,4-5,9-10,12H2;1-5,7,10H,6,8-9,11-12H2;1-3,5,7-8H,4,6,9-10,19H2;1-9H,10-11H2;4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,21,22);2-8H,9H2,1H3;5-6,8H,3-4,7,9H2,1-2H3/b17-11-;19-10-;16-8-;16-9-;13-10-;13-8-;12-8-
• InChIKey: JGJMPTAUEZEROG-QQPHLOOESA-N
• XLogP: 17.96
• TPSA: 544.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 48
• Rotatable Bonds: 22
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2433.90
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The IUPAC name of (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione (CID 158908771) is (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione.

What is the SMILES notation for (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The canonical SMILES for (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is CCCCN(C)c1nccc(/C=C2\SC(=O)CC2=O)n1.CN(c1ccncc1)c1nccc(/C=C2\SC(=O)CC2=O)n1.CN1CCC(CCc2nccc(/C=C3\SC(=O)NC3=O)n2)CC1.Nc1ccc2c(c1)CN(c1nccc(/C=C3\SC(=O)CC3=O)n1)CC2.O=C1CC(=O)/C(=C/c2ccnc(N3C=Cc4ccccc4C3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC(c4nc(-c5ccncc5)no4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(N3CCC4=C(C3)c3ccccc3C4)n2)S1.

What is the InChIKey of (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

The InChIKey is JGJMPTAUEZEROG-QQPHLOOESA-N. The full InChI is InChI=1S/C21H18N6O3S.C21H17N3O2S.C18H16N4O2S.C18H13N3O2S.C16H20N4O2S.C15H12N4O2S.C14H17N3O2S/c28-16-12-18(29)31-17(16)11-15-3-8-23-21(24-15)27-9-4-14(5-10-27)20-25-19(26-30-20)13-1-6-22-7-2-13;25-18-11-20(26)27-19(18)10-15-5-7-22-21(23-15)24-8-6-14-9-13-3-1-2-4-16(13)17(14)12-24;19-13-2-1-11-4-6-22(10-12(11)7-13)18-20-5-3-14(21-18)8-16-15(23)9-17(24)25-16;22-15-10-17(23)24-16(15)9-14-5-7-19-18(20-14)21-8-6-12-3-1-2-4-13(12)11-21;1-20-8-5-11(6-9-20)2-3-14-17-7-4-12(18-14)10-13-15(21)19-16(22)23-13;1-19(11-3-5-16-6-4-11)15-17-7-2-10(18-15)8-13-12(20)9-14(21)22-13;1-3-4-7-17(2)14-15-6-5-10(16-14)8-12-11(18)9-13(19)20-12/h1-3,6-8,11,14H,4-5,9-10,12H2;1-5,7,10H,6,8-9,11-12H2;1-3,5,7-8H,4,6,9-10,19H2;1-9H,10-11H2;4,7,10-11H,2-3,5-6,8-9H2,1H3,(H,19,21,22);2-8H,9H2,1H3;5-6,8H,3-4,7,9H2,1-2H3/b17-11-;19-10-;16-8-;16-9-;13-10-;13-8-;12-8-.

What are the key properties of (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione?

(5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione has a molecular weight of 2433.90 g/mol, XLogP of 17.96, 22 rotatable bonds, 2 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[butyl(methyl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1H-isoquinolin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[2-(1-methylpiperidin-4-yl)ethyl]pyrimidin-4-yl]methylidene]-1,3-thiazolidine-2,4-dione;(5Z)-5-[[2-[methyl(pyridin-4-yl)amino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-[4-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;(5Z)-5-[[2-(1,3,4,5-tetrahydroindeno[1,2-c]pyridin-2-yl)pyrimidin-4-yl]methylidene]thiolane-2,4-dione is sourced from PubChem (CID 158908771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).