(3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane

C99H152N26O14S5 — CID 158014442

IUPAC(3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cncn1[C@@H](C)c1ccccc1.CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc(C)n(C)n1.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc2ccccc2cn1.S.S.S.S.S
InChIInChI=1S/C23H32N6O2.C21H30N4O4.C20H25N5O2.C19H29N5O4.C16H26N6O2.5H2S/c1-3-4-10-19(11-12-30)27-22-21(14-26-23(24)28-22)31-15-20-13-25-16-29(20)17(2)18-8-6-5-7-9-18;1-2-3-6-16(9-10-26)24-20-19(13-23-21(22)25-20)27-11-4-5-15-7-8-17-18(12-15)29-14-28-17;1-2-5-16(8-9-26)24-19-18(12-23-20(21)25-19)27-13-17-10-14-6-3-4-7-15(14)11-22-17;1-4-5-6-13(8-10-25)23-18-16(11-22-19(20)24-18)28-12-14-17(27-3)15(26-2)7-9-21-14;1-4-5-12(6-7-23)19-15-14(9-18-16(17)20-15)24-10-13-8-11(2)22(3)21-13;;;;;/h5-9,13-14,16-17,19,30H,3-4,10-12,15H2,1-2H3,(H3,24,26,27,28);7-8,12-13,16,26H,2-6,9-11,14H2,1H3,(H3,22,23,24,25);3-4,6-7,10-12,16,26H,2,5,8-9,13H2,1H3,(H3,21,23,24,25);7,9,11,13,25H,4-6,8,10,12H2,1-3H3,(H3,20,22,23,24);8-9,12,23H,4-7,10H2,1-3H3,(H3,17,18,19,20);5*1H2/t17-,19-;2*16-;13-;12-;;;;;/m00000...../s1
InChIKeyFFHCGRAVURHHKE-LFADWFQOSA-N
MW2090.81 g/mol
LogP14.71
Rot. Bonds54

About (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane

(3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane (PubChem CID 158014442) has the molecular formula C99H152N26O14S5 and a molecular weight of 2090.81 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane
PubChem CID158014442
Molecular FormulaC99H152N26O14S5
Molecular Weight2090.81 g/mol
Exact Mass2089.06
IUPAC Name(3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cncn1[C@@H](C)c1ccccc1.CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc(C)n(C)n1.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc2ccccc2cn1.S.S.S.S.S
InChIInChI=1S/C23H32N6O2.C21H30N4O4.C20H25N5O2.C19H29N5O4.C16H26N6O2.5H2S/c1-3-4-10-19(11-12-30)27-22-21(14-26-23(24)28-22)31-15-20-13-25-16-29(20)17(2)18-8-6-5-7-9-18;1-2-3-6-16(9-10-26)24-20-19(13-23-21(22)25-20)27-11-4-5-15-7-8-17-18(12-15)29-14-28-17;1-2-5-16(8-9-26)24-19-18(12-23-20(21)25-19)27-13-17-10-14-6-3-4-7-15(14)11-22-17;1-4-5-6-13(8-10-25)23-18-16(11-22-19(20)24-18)28-12-14-17(27-3)15(26-2)7-9-21-14;1-4-5-12(6-7-23)19-15-14(9-18-16(17)20-15)24-10-13-8-11(2)22(3)21-13;;;;;/h5-9,13-14,16-17,19,30H,3-4,10-12,15H2,1-2H3,(H3,24,26,27,28);7-8,12-13,16,26H,2-6,9-11,14H2,1H3,(H3,22,23,24,25);3-4,6-7,10-12,16,26H,2,5,8-9,13H2,1H3,(H3,21,23,24,25);7,9,11,13,25H,4-6,8,10,12H2,1-3H3,(H3,20,22,23,24);8-9,12,23H,4-7,10H2,1-3H3,(H3,17,18,19,20);5*1H2/t17-,19-;2*16-;13-;12-;;;;;/m00000...../s1
InChIKeyFFHCGRAVURHHKE-LFADWFQOSA-N
XLogP14.71
TPSA564.79 Ų
H-Bond Donors15
H-Bond Acceptors40
Rotatable Bonds54
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002090.81
LogP ≤ 514.71
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The IUPAC name of (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane (CID 158014442) is (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane.
What is the SMILES notation for (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The canonical SMILES for (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane is CCCC[C@@H](CCO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cncn1[C@@H](C)c1ccccc1.CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc(C)n(C)n1.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc2ccccc2cn1.S.S.S.S.S.
What is the InChIKey of (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The InChIKey is FFHCGRAVURHHKE-LFADWFQOSA-N. The full InChI is InChI=1S/C23H32N6O2.C21H30N4O4.C20H25N5O2.C19H29N5O4.C16H26N6O2.5H2S/c1-3-4-10-19(11-12-30)27-22-21(14-26-23(24)28-22)31-15-20-13-25-16-29(20)17(2)18-8-6-5-7-9-18;1-2-3-6-16(9-10-26)24-20-19(13-23-21(22)25-20)27-11-4-5-15-7-8-17-18(12-15)29-14-28-17;1-2-5-16(8-9-26)24-19-18(12-23-20(21)25-19)27-13-17-10-14-6-3-4-7-15(14)11-22-17;1-4-5-6-13(8-10-25)23-18-16(11-22-19(20)24-18)28-12-14-17(27-3)15(26-2)7-9-21-14;1-4-5-12(6-7-23)19-15-14(9-18-16(17)20-15)24-10-13-8-11(2)22(3)21-13;;;;;/h5-9,13-14,16-17,19,30H,3-4,10-12,15H2,1-2H3,(H3,24,26,27,28);7-8,12-13,16,26H,2-6,9-11,14H2,1H3,(H3,22,23,24,25);3-4,6-7,10-12,16,26H,2,5,8-9,13H2,1H3,(H3,21,23,24,25);7,9,11,13,25H,4-6,8,10,12H2,1-3H3,(H3,20,22,23,24);8-9,12,23H,4-7,10H2,1-3H3,(H3,17,18,19,20);5*1H2/t17-,19-;2*16-;13-;12-;;;;;/m00000...../s1.
What are the key properties of (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
(3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane has a molecular weight of 2090.81 g/mol, XLogP of 14.71, 54 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-[(1,5-dimethylpyrazol-3-yl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-[[3-[(1S)-1-phenylethyl]imidazol-4-yl]methoxy]pyrimidin-4-yl]amino]heptan-1-ol;sulfane is sourced from PubChem (CID 158014442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).