(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane

C79H124N16O12S4 — CID 157442017

IUPAC(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.CCCC[C@@H](CO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cccc(C)n1.S.S.S.S
InChIInChI=1S/C21H32N4O3.C21H29N3O4.C20H30N4O3.C17H25N5O2.4H2S/c1-3-4-7-17(12-13-26)24-20-19(15-23-21(22)25-20)28-14-5-6-16-8-10-18(27-2)11-9-16;1-3-4-7-17(13-25)24-21-20(12-22-15(2)23-21)26-10-5-6-16-8-9-18-19(11-16)28-14-27-18;1-3-5-16(11-12-25)23-19-18(14-22-20(21)24-19)27-13-4-6-15-7-9-17(26-2)10-8-15;1-3-5-13(8-9-23)21-16-15(10-19-17(18)22-16)24-11-14-7-4-6-12(2)20-14;;;;/h8-11,15,17,26H,3-7,12-14H2,1-2H3,(H3,22,23,24,25);8-9,11-12,17,25H,3-7,10,13-14H2,1-2H3,(H,22,23,24);7-10,14,16,25H,3-6,11-13H2,1-2H3,(H3,21,22,23,24);4,6-7,10,13,23H,3,5,8-9,11H2,1-2H3,(H3,18,19,21,22);4*1H2/t2*17-;16-;13-;;;;/m0000..../s1
InChIKeyBRTXTDYUEKWEGZ-XKDNSWSDSA-N
MW1618.23 g/mol
LogP12.72
Rot. Bonds45

About (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane

(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane (PubChem CID 157442017) has the molecular formula C79H124N16O12S4 and a molecular weight of 1618.23 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane
PubChem CID157442017
Molecular FormulaC79H124N16O12S4
Molecular Weight1618.23 g/mol
Exact Mass1616.85
IUPAC Name(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.CCCC[C@@H](CO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cccc(C)n1.S.S.S.S
InChIInChI=1S/C21H32N4O3.C21H29N3O4.C20H30N4O3.C17H25N5O2.4H2S/c1-3-4-7-17(12-13-26)24-20-19(15-23-21(22)25-20)28-14-5-6-16-8-10-18(27-2)11-9-16;1-3-4-7-17(13-25)24-21-20(12-22-15(2)23-21)26-10-5-6-16-8-9-18-19(11-16)28-14-27-18;1-3-5-16(11-12-25)23-19-18(14-22-20(21)24-19)27-13-4-6-15-7-9-17(26-2)10-8-15;1-3-5-13(8-9-23)21-16-15(10-19-17(18)22-16)24-11-14-7-4-6-12(2)20-14;;;;/h8-11,15,17,26H,3-7,12-14H2,1-2H3,(H3,22,23,24,25);8-9,11-12,17,25H,3-7,10,13-14H2,1-2H3,(H,22,23,24);7-10,14,16,25H,3-6,11-13H2,1-2H3,(H3,21,22,23,24);4,6-7,10,13,23H,3,5,8-9,11H2,1-2H3,(H3,18,19,21,22);4*1H2/t2*17-;16-;13-;;;;/m0000..../s1
InChIKeyBRTXTDYUEKWEGZ-XKDNSWSDSA-N
XLogP12.72
TPSA396.95 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds45
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001618.23
LogP ≤ 512.72
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane with MolForge

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Launch Full Analysis

Related Compounds

1-Butoxy-2-fluoro-4-propan-2-ylbenzene;1-butoxy-4-propan-2-ylbenzene;cumene;2-cyclopropyl-4-propan-2-ylpyridine;2-cyclopropyl-4-propan-2-ylpyrimidine;2,4-di(propan-2-yl)pyridine;2,4-di(propan-2-yl)pyrimidine;2-ethyl-4-propan-2-ylpyridine;2-ethyl-4-propan-2-ylpyrimidine;1-fluoro-2-methyl-4-propan-2-ylbenzene;methane;2-(methoxymethyl)-4-propan-2-ylpyridine;1-methoxy-4-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;bis(2-methyl-4-propan-2-ylpyridine);5-propan-2-yl-1,3-benzodioxole;4-propan-2-ylmorpholine;1-propan-2-yl-4-propan-2-yloxybenzene;2-propan-2-ylpyridine;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 160718149
1-[3-[2-[2-[[[6-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-2-pyridin-4-ylpyrimidin-4-yl]-(oxan-4-yl)amino]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6-[methyl(oxan-4-yl)amino]pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 123251554
(3S)-3-[[2-amino-5-[3-[7-[1-[[2-amino-4-[[(3S)-1-hydroxyhexan-3-yl]amino]pyrimidin-5-yl]oxymethyl]isoquinolin-7-yl]-1,3-benzodioxol-5-yl]propoxy]pyrimidin-4-yl]amino]hexan-1-ol
CID 135257872
(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;ethane;methane
CID 144454421
1-(ethylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[6-[methyl(oxan-4-yl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]propan-2-ol
CID 144708214
1-(Ethylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-pyrimidin-5-ylpyrimidin-2-yl]phenoxy]propan-2-ol;methanamine;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-morpholin-4-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 145048005
methane;8-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine;bis(5-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine);8-propan-2-yl-3,4-dihydro-2H-pyrano[3,2-b]pyridine;8-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-propan-2-yl-[1,3]dioxolo[4,5-d]pyrimidine;4-propan-2-yl-5,6,7,8-tetrahydroquinoline
CID 157058956
bis(8-propan-2-yl-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine);5-propan-2-yl-3,4-dihydro-2H-pyrano[2,3-b]pyridine;8-propan-2-yl-3,4-dihydro-2H-pyrano[3,2-b]pyridine;8-propan-2-yl-3,4-dihydro-2H-pyrido[3,2-b][1,4]oxazine;7-propan-2-yl-[1,3]dioxolo[4,5-d]pyrimidine;4-propan-2-yl-5,6,7,8-tetrahydroquinoline
CID 157389489
1-[3-[4-(cyclohexylamino)pyrimidin-2-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-(methylamino)-3-[3-[4-[methyl(oxan-4-yl)amino]-6-phenylpyrimidin-2-yl]phenoxy]propan-2-ol;1-(methylamino)-3-[3-[5-methyl-4-[[(3R)-oxolan-3-yl]amino]-6-piperidin-1-ylpyrimidin-2-yl]phenoxy]propan-2-ol
CID 157439611
(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;[(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]heptyl] 2-methylpropanoate;(3S)-3-[(2-amino-5-methoxypyrimidin-4-yl)amino]-5-methylhexan-1-ol;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[5-(isoquinolin-3-ylmethoxy)-2-methylpyrimidin-4-yl]amino]pentan-1-ol;sulfane
CID 157473760
1-[3-[6-[cyclohexyl(methyl)amino]-2-morpholin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-pyridin-4-ylpyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol;1-[3-[6-[cyclohexyl(methyl)amino]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrimidin-4-yl]phenoxy]-3-(methylamino)propan-2-ol
CID 157474532
(3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane
CID 157551041

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane?
The IUPAC name of (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane (CID 157442017) is (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane.
What is the SMILES notation for (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane?
The canonical SMILES for (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane is CCCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.CCCC[C@@H](CO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cccc(C)n1.S.S.S.S.
What is the InChIKey of (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane?
The InChIKey is BRTXTDYUEKWEGZ-XKDNSWSDSA-N. The full InChI is InChI=1S/C21H32N4O3.C21H29N3O4.C20H30N4O3.C17H25N5O2.4H2S/c1-3-4-7-17(12-13-26)24-20-19(15-23-21(22)25-20)28-14-5-6-16-8-10-18(27-2)11-9-16;1-3-4-7-17(13-25)24-21-20(12-22-15(2)23-21)26-10-5-6-16-8-9-18-19(11-16)28-14-27-18;1-3-5-16(11-12-25)23-19-18(14-22-20(21)24-19)27-13-4-6-15-7-9-17(26-2)10-8-15;1-3-5-13(8-9-23)21-16-15(10-19-17(18)22-16)24-11-14-7-4-6-12(2)20-14;;;;/h8-11,15,17,26H,3-7,12-14H2,1-2H3,(H3,22,23,24,25);8-9,11-12,17,25H,3-7,10,13-14H2,1-2H3,(H,22,23,24);7-10,14,16,25H,3-6,11-13H2,1-2H3,(H3,21,22,23,24);4,6-7,10,13,23H,3,5,8-9,11H2,1-2H3,(H3,18,19,21,22);4*1H2/t2*17-;16-;13-;;;;/m0000..../s1.
What are the key properties of (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane?
(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane has a molecular weight of 1618.23 g/mol, XLogP of 12.72, 45 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;sulfane is sourced from PubChem (CID 157442017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).