(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-carboxamide — IUPAC name, SMILES, InChIKey & properties

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-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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-carboxamide

(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-carboxamide (PubChem CID 157288313) has the molecular formula C83H86N14O14S5 and a molecular weight of 1664.02 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-carboxamide.

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-carboxamide
PubChem CID	157288313
Molecular Formula	C83H86N14O14S5
Molecular Weight	1664.02 g/mol
Exact Mass	1662.51
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-carboxamide
SMILES	CN(c1nccc(/C=C2\SC(=O)CC2=O)n1)C1CCC(N)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NC(=O)c4cccc5cccnc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NC(=O)c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NS(=O)(=O)c4ccco4)CC3)n2)S1
InChI	InChI=1S/C26H24N4O3S.C21H21N3O4S.C20H21N3O5S2.C16H20N4O2S/c31-21-15-24(32)34-22(21)14-19-10-12-27-23(29-19)13-16-6-8-18(9-7-16)30-26(33)20-5-1-3-17-4-2-11-28-25(17)20;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/h1-5,10-12,14,16,18H,6-9,13,15H2,(H,30,33);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/b22-14-;18-11-;17-11-;14-8-
InChIKey	BAMQLKKJRJICPS-PRDCOQRTSA-N
XLogP	11.78
TPSA	412.48 Å²
H-Bond Donors	4
H-Bond Acceptors	29
Rotatable Bonds	19
Heavy Atoms	116
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.02
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

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'}

Analyze (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-carboxamide with MolForge

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Related Compounds

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-carboxamide?

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-carboxamide (CID 157288313) 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-carboxamide.

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-carboxamide?

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-carboxamide is CN(c1nccc(/C=C2\SC(=O)CC2=O)n1)C1CCC(N)CC1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NC(=O)c4cccc5cccnc45)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NC(=O)c4ccco4)CC3)n2)S1.O=C1CC(=O)/C(=C/c2ccnc(CC3CCC(NS(=O)(=O)c4ccco4)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-carboxamide?

The InChIKey is BAMQLKKJRJICPS-PRDCOQRTSA-N. The full InChI is InChI=1S/C26H24N4O3S.C21H21N3O4S.C20H21N3O5S2.C16H20N4O2S/c31-21-15-24(32)34-22(21)14-19-10-12-27-23(29-19)13-16-6-8-18(9-7-16)30-26(33)20-5-1-3-17-4-2-11-28-25(17)20;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/h1-5,10-12,14,16,18H,6-9,13,15H2,(H,30,33);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/b22-14-;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-carboxamide?

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-carboxamide is sourced from PubChem (CID 157288313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).