6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane

C96H142N24O11S5 — CID 159019307

IUPAC6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cccc(C(N)=O)n1.CCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cccnn1.CCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1ccncc1.CCC[C@@H](CCO)Nc1nc(C)nc(C)c1OCc1nccc2ccccc12.CCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cn(-c2ccccc2)nn1.S.S.S.S.S
InChIInChI=1S/C22H28N4O2.C20H26N6O2.C19H27N5O3.C18H26N4O2.C17H25N5O2.5H2S/c1-4-7-18(11-13-27)26-22-21(15(2)24-16(3)25-22)28-14-20-19-9-6-5-8-17(19)10-12-23-20;1-3-7-16(10-11-27)23-20-19(12-21-15(2)22-20)28-14-17-13-26(25-24-17)18-8-5-4-6-9-18;1-3-4-6-14(9-10-25)24-19-17(11-21-13(2)22-19)27-12-15-7-5-8-16(23-15)18(20)26;1-3-4-5-16(8-11-23)22-18-17(12-20-14(2)21-18)24-13-15-6-9-19-10-7-15;1-3-4-6-14(8-10-23)21-17-16(11-18-13(2)20-17)24-12-15-7-5-9-19-22-15;;;;;/h5-6,8-10,12,18,27H,4,7,11,13-14H2,1-3H3,(H,24,25,26);4-6,8-9,12-13,16,27H,3,7,10-11,14H2,1-2H3,(H,21,22,23);5,7-8,11,14,25H,3-4,6,9-10,12H2,1-2H3,(H2,20,26)(H,21,22,24);6-7,9-10,12,16,23H,3-5,8,11,13H2,1-2H3,(H,20,21,22);5,7,9,11,14,23H,3-4,6,8,10,12H2,1-2H3,(H,18,20,21);5*1H2/t18-;16-;14-;16-;14-;;;;;/m00000...../s1
InChIKeyJTMHZJGMBHRPMW-RDOCHXQXSA-N
MW1968.68 g/mol
LogP15.49
Rot. Bonds50

About 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane

6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane (PubChem CID 159019307) has the molecular formula C96H142N24O11S5 and a molecular weight of 1968.68 g/mol. Its IUPAC name is 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane.

Molecular Properties

Compound Name6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
PubChem CID159019307
Molecular FormulaC96H142N24O11S5
Molecular Weight1968.68 g/mol
Exact Mass1966.99
IUPAC Name6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cccc(C(N)=O)n1.CCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cccnn1.CCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1ccncc1.CCC[C@@H](CCO)Nc1nc(C)nc(C)c1OCc1nccc2ccccc12.CCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cn(-c2ccccc2)nn1.S.S.S.S.S
InChIInChI=1S/C22H28N4O2.C20H26N6O2.C19H27N5O3.C18H26N4O2.C17H25N5O2.5H2S/c1-4-7-18(11-13-27)26-22-21(15(2)24-16(3)25-22)28-14-20-19-9-6-5-8-17(19)10-12-23-20;1-3-7-16(10-11-27)23-20-19(12-21-15(2)22-20)28-14-17-13-26(25-24-17)18-8-5-4-6-9-18;1-3-4-6-14(9-10-25)24-19-17(11-21-13(2)22-19)27-12-15-7-5-8-16(23-15)18(20)26;1-3-4-5-16(8-11-23)22-18-17(12-20-14(2)21-18)24-13-15-6-9-19-10-7-15;1-3-4-6-14(8-10-23)21-17-16(11-18-13(2)20-17)24-12-15-7-5-9-19-22-15;;;;;/h5-6,8-10,12,18,27H,4,7,11,13-14H2,1-3H3,(H,24,25,26);4-6,8-9,12-13,16,27H,3,7,10-11,14H2,1-2H3,(H,21,22,23);5,7-8,11,14,25H,3-4,6,9-10,12H2,1-2H3,(H2,20,26)(H,21,22,24);6-7,9-10,12,16,23H,3-5,8,11,13H2,1-2H3,(H,20,21,22);5,7,9,11,14,23H,3-4,6,8,10,12H2,1-2H3,(H,18,20,21);5*1H2/t18-;16-;14-;16-;14-;;;;;/m00000...../s1
InChIKeyJTMHZJGMBHRPMW-RDOCHXQXSA-N
XLogP15.49
TPSA474.60 Ų
H-Bond Donors11
H-Bond Acceptors34
Rotatable Bonds50
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001968.68
LogP ≤ 515.49
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1034

Analyze 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The IUPAC name of 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane (CID 159019307) is 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane.
What is the SMILES notation for 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The canonical SMILES for 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane is CCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cccc(C(N)=O)n1.CCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cccnn1.CCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1ccncc1.CCC[C@@H](CCO)Nc1nc(C)nc(C)c1OCc1nccc2ccccc12.CCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cn(-c2ccccc2)nn1.S.S.S.S.S.
What is the InChIKey of 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The InChIKey is JTMHZJGMBHRPMW-RDOCHXQXSA-N. The full InChI is InChI=1S/C22H28N4O2.C20H26N6O2.C19H27N5O3.C18H26N4O2.C17H25N5O2.5H2S/c1-4-7-18(11-13-27)26-22-21(15(2)24-16(3)25-22)28-14-20-19-9-6-5-8-17(19)10-12-23-20;1-3-7-16(10-11-27)23-20-19(12-21-15(2)22-20)28-14-17-13-26(25-24-17)18-8-5-4-6-9-18;1-3-4-6-14(9-10-25)24-19-17(11-21-13(2)22-19)27-12-15-7-5-8-16(23-15)18(20)26;1-3-4-5-16(8-11-23)22-18-17(12-20-14(2)21-18)24-13-15-6-9-19-10-7-15;1-3-4-6-14(8-10-23)21-17-16(11-18-13(2)20-17)24-12-15-7-5-9-19-22-15;;;;;/h5-6,8-10,12,18,27H,4,7,11,13-14H2,1-3H3,(H,24,25,26);4-6,8-9,12-13,16,27H,3,7,10-11,14H2,1-2H3,(H,21,22,23);5,7-8,11,14,25H,3-4,6,9-10,12H2,1-2H3,(H2,20,26)(H,21,22,24);6-7,9-10,12,16,23H,3-5,8,11,13H2,1-2H3,(H,20,21,22);5,7,9,11,14,23H,3-4,6,8,10,12H2,1-2H3,(H,18,20,21);5*1H2/t18-;16-;14-;16-;14-;;;;;/m00000...../s1.
What are the key properties of 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane has a molecular weight of 1968.68 g/mol, XLogP of 15.49, 50 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[[(3S)-1-hydroxyheptan-3-yl]amino]-2-methylpyrimidin-5-yl]oxymethyl]pyridine-2-carboxamide;(3S)-3-[[5-(isoquinolin-1-ylmethoxy)-2,6-dimethylpyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-[(1-phenyltriazol-4-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-methyl-5-(pyridazin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-methyl-5-(pyridin-4-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane is sourced from PubChem (CID 159019307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).