(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane

C94H138N20O14S5 — CID 159453763

IUPAC(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane
SMILESCCCC[C@@H](CO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccccn1.CCC[C@@H](CCO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1nccc2ccccc12.CCC[C@@H](CO)Nc1nc(C)ncc1OCc1ccccn1.S.S.S.S.S
InChIInChI=1S/2C21H29N3O4.C20H25N5O2.C16H23N5O2.C16H22N4O2.5H2S/c1-3-5-17(9-10-25)24-21-20(13-22-15(2)23-21)26-11-4-6-16-7-8-18-19(12-16)28-14-27-18;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;1-2-5-15(9-11-26)24-19-18(12-23-20(21)25-19)27-13-17-16-7-4-3-6-14(16)8-10-22-17;1-2-3-6-12(10-22)20-15-14(9-19-16(17)21-15)23-11-13-7-4-5-8-18-13;1-3-6-13(10-21)20-16-15(9-18-12(2)19-16)22-11-14-7-4-5-8-17-14;;;;;/h7-8,12-13,17,25H,3-6,9-11,14H2,1-2H3,(H,22,23,24);8-9,11-12,17,25H,3-7,10,13-14H2,1-2H3,(H,22,23,24);3-4,6-8,10,12,15,26H,2,5,9,11,13H2,1H3,(H3,21,23,24,25);4-5,7-9,12,22H,2-3,6,10-11H2,1H3,(H3,17,19,20,21);4-5,7-9,13,21H,3,6,10-11H2,1-2H3,(H,18,19,20);5*1H2/t2*17-;15-;12-;13-;;;;;/m00000...../s1
InChIKeyLTRZNLZNFKBPQW-UKFRZUOWSA-N
MW1932.60 g/mol
LogP15.02
Rot. Bonds48

About (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane

(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane (PubChem CID 159453763) has the molecular formula C94H138N20O14S5 and a molecular weight of 1932.60 g/mol. Its IUPAC name is (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane.

Molecular Properties

Compound Name(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane
PubChem CID159453763
Molecular FormulaC94H138N20O14S5
Molecular Weight1932.60 g/mol
Exact Mass1930.93
IUPAC Name(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane
SMILESCCCC[C@@H](CO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccccn1.CCC[C@@H](CCO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1nccc2ccccc12.CCC[C@@H](CO)Nc1nc(C)ncc1OCc1ccccn1.S.S.S.S.S
InChIInChI=1S/2C21H29N3O4.C20H25N5O2.C16H23N5O2.C16H22N4O2.5H2S/c1-3-5-17(9-10-25)24-21-20(13-22-15(2)23-21)26-11-4-6-16-7-8-18-19(12-16)28-14-27-18;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;1-2-5-15(9-11-26)24-19-18(12-23-20(21)25-19)27-13-17-16-7-4-3-6-14(16)8-10-22-17;1-2-3-6-12(10-22)20-15-14(9-19-16(17)21-15)23-11-13-7-4-5-8-18-13;1-3-6-13(10-21)20-16-15(9-18-12(2)19-16)22-11-14-7-4-5-8-17-14;;;;;/h7-8,12-13,17,25H,3-6,9-11,14H2,1-2H3,(H,22,23,24);8-9,11-12,17,25H,3-7,10,13-14H2,1-2H3,(H,22,23,24);3-4,6-8,10,12,15,26H,2,5,9,11,13H2,1H3,(H3,21,23,24,25);4-5,7-9,12,22H,2-3,6,10-11H2,1H3,(H3,17,19,20,21);4-5,7-9,13,21H,3,6,10-11H2,1-2H3,(H,18,19,20);5*1H2/t2*17-;15-;12-;13-;;;;;/m00000...../s1
InChIKeyLTRZNLZNFKBPQW-UKFRZUOWSA-N
XLogP15.02
TPSA463.98 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds48
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001932.60
LogP ≤ 515.02
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane?
The IUPAC name of (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane (CID 159453763) is (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane.
What is the SMILES notation for (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane?
The canonical SMILES for (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane is CCCC[C@@H](CO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccccn1.CCC[C@@H](CCO)Nc1nc(C)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1nccc2ccccc12.CCC[C@@H](CO)Nc1nc(C)ncc1OCc1ccccn1.S.S.S.S.S.
What is the InChIKey of (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane?
The InChIKey is LTRZNLZNFKBPQW-UKFRZUOWSA-N. The full InChI is InChI=1S/2C21H29N3O4.C20H25N5O2.C16H23N5O2.C16H22N4O2.5H2S/c1-3-5-17(9-10-25)24-21-20(13-22-15(2)23-21)26-11-4-6-16-7-8-18-19(12-16)28-14-27-18;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;1-2-5-15(9-11-26)24-19-18(12-23-20(21)25-19)27-13-17-16-7-4-3-6-14(16)8-10-22-17;1-2-3-6-12(10-22)20-15-14(9-19-16(17)21-15)23-11-13-7-4-5-8-18-13;1-3-6-13(10-21)20-16-15(9-18-12(2)19-16)22-11-14-7-4-5-8-17-14;;;;;/h7-8,12-13,17,25H,3-6,9-11,14H2,1-2H3,(H,22,23,24);8-9,11-12,17,25H,3-7,10,13-14H2,1-2H3,(H,22,23,24);3-4,6-8,10,12,15,26H,2,5,9,11,13H2,1H3,(H3,21,23,24,25);4-5,7-9,12,22H,2-3,6,10-11H2,1H3,(H3,17,19,20,21);4-5,7-9,13,21H,3,6,10-11H2,1-2H3,(H,18,19,20);5*1H2/t2*17-;15-;12-;13-;;;;;/m00000...../s1.
What are the key properties of (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane?
(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane has a molecular weight of 1932.60 g/mol, XLogP of 15.02, 48 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(pyridin-2-ylmethoxy)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;(3S)-3-[[5-[3-(1,3-benzodioxol-5-yl)propoxy]-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;sulfane is sourced from PubChem (CID 159453763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).