(5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide

C107H110N18O18S8 — CID 159773547

About (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide

(5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide (PubChem CID 159773547) has the molecular formula C107H110N18O18S8 and a molecular weight of 2192.70 g/mol. Its IUPAC name is (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide.

Molecular Properties

• Compound Name: (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide
• PubChem CID: 159773547
• Molecular Formula: C107H110N18O18S8
• Molecular Weight: 2192.70 g/mol
• Exact Mass: 2190.60
• IUPAC Name: (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide
• SMILES: CN(c1nccc(/C=C2\SC(=O)CC2=O)n1)C1CCC(N)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NC(=O)c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NS(=O)(=O)c4cccc5cccnc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NS(=O)(=O)c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NS(=O)c4cccc5cccnc45)CC3)n2)S1
• InChI: InChI=1S/C25H24N4O4S2.C25H24N4O3S2.C21H21N3O4S.C20H21N3O5S2.C16H20N4O2S/c30-20-15-24(31)34-21(20)14-19-10-12-26-23(28-19)13-16-6-8-18(9-7-16)29-35(32,33)22-5-1-3-17-4-2-11-27-25(17)22;30-20-15-24(31)33-21(20)14-19-10-12-26-23(28-19)13-16-6-8-18(9-7-16)29-34(32)22-5-1-3-17-4-2-11-27-25(17)22;25-16-12-20(26)29-18(16)11-15-7-8-22-19(23-15)10-13-3-5-14(6-4-13)24-21(27)17-2-1-9-28-17;24-16-12-19(25)29-17(16)11-15-7-8-21-18(22-15)10-13-3-5-14(6-4-13)23-30(26,27)20-2-1-9-28-20;1-20(12-4-2-10(17)3-5-12)16-18-7-6-11(19-16)8-14-13(21)9-15(22)23-14/h1-5,10-12,14,16,18,29H,6-9,13,15H2;1-5,10-12,14,16,18,29H,6-9,13,15H2;1-2,7-9,11,13-14H,3-6,10,12H2,(H,24,27);1-2,7-9,11,13-14,23H,3-6,10,12H2;6-8,10,12H,2-5,9,17H2,1H3/b2*21-14-;18-11-;17-11-;14-8-
• InChIKey: NGKXBVUQORCMLE-XRIJOZCMSA-N
• XLogP: 15.34
• TPSA: 531.46 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 37
• Rotatable Bonds: 26
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2192.70
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'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-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?

The IUPAC name of (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide (CID 159773547) is (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide.

What is the SMILES notation for (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?

The canonical SMILES for (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide is CN(c1nccc(/C=C2\SC(=O)CC2=O)n1)C1CCC(N)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NC(=O)c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NS(=O)(=O)c4cccc5cccnc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NS(=O)(=O)c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NS(=O)c4cccc5cccnc45)CC3)n2)S1.

What is the InChIKey of (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?

The InChIKey is NGKXBVUQORCMLE-XRIJOZCMSA-N. The full InChI is InChI=1S/C25H24N4O4S2.C25H24N4O3S2.C21H21N3O4S.C20H21N3O5S2.C16H20N4O2S/c30-20-15-24(31)34-21(20)14-19-10-12-26-23(28-19)13-16-6-8-18(9-7-16)29-35(32,33)22-5-1-3-17-4-2-11-27-25(17)22;30-20-15-24(31)33-21(20)14-19-10-12-26-23(28-19)13-16-6-8-18(9-7-16)29-34(32)22-5-1-3-17-4-2-11-27-25(17)22;25-16-12-20(26)29-18(16)11-15-7-8-22-19(23-15)10-13-3-5-14(6-4-13)24-21(27)17-2-1-9-28-17;24-16-12-19(25)29-17(16)11-15-7-8-21-18(22-15)10-13-3-5-14(6-4-13)23-30(26,27)20-2-1-9-28-20;1-20(12-4-2-10(17)3-5-12)16-18-7-6-11(19-16)8-14-13(21)9-15(22)23-14/h1-5,10-12,14,16,18,29H,6-9,13,15H2;1-5,10-12,14,16,18,29H,6-9,13,15H2;1-2,7-9,11,13-14H,3-6,10,12H2,(H,24,27);1-2,7-9,11,13-14,23H,3-6,10,12H2;6-8,10,12H,2-5,9,17H2,1H3/b2*21-14-;18-11-;17-11-;14-8-.

What are the key properties of (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide?

(5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide has a molecular weight of 2192.70 g/mol, XLogP of 15.34, 26 rotatable bonds, 5 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[2-[(4-aminocyclohexyl)-methylamino]pyrimidin-4-yl]methylidene]thiolane-2,4-dione;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-carboxamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]furan-2-sulfonamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfinamide;N-[4-[[4-[(Z)-(3,5-dioxothiolan-2-ylidene)methyl]pyrimidin-2-yl]methyl]cyclohexyl]quinoline-8-sulfonamide is sourced from PubChem (CID 159773547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).