(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane

C94H135N27O12S5 — CID 158765036

IUPAC(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc2ccccc2cn1.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1nccc2ccccc12.CCC[C@@H](CO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.S.S.S.S.S
InChIInChI=1S/C21H27N5O2.C20H25N5O2.C18H24N6O2.C18H27N5O4.C17H22N6O2.5H2S/c1-2-3-8-17(9-10-27)25-20-19(13-24-21(22)26-20)28-14-18-11-15-6-4-5-7-16(15)12-23-18;1-2-3-7-15(12-26)24-19-18(11-23-20(21)25-19)27-13-17-16-8-5-4-6-14(16)9-10-22-17;1-2-3-6-13(11-25)22-17-15(9-20-18(19)23-17)26-12-14-10-24-8-5-4-7-16(24)21-14;1-4-5-6-12(10-24)22-17-15(9-21-18(19)23-17)27-11-13-16(26-3)14(25-2)7-8-20-13;1-2-5-12(10-24)21-16-14(8-19-17(18)22-16)25-11-13-9-23-7-4-3-6-15(23)20-13;;;;;/h4-7,11-13,17,27H,2-3,8-10,14H2,1H3,(H3,22,24,25,26);4-6,8-11,15,26H,2-3,7,12-13H2,1H3,(H3,21,23,24,25);4-5,7-10,13,25H,2-3,6,11-12H2,1H3,(H3,19,20,22,23);7-9,12,24H,4-6,10-11H2,1-3H3,(H3,19,21,22,23);3-4,6-9,12,24H,2,5,10-11H2,1H3,(H3,18,19,21,22);5*1H2/t17-;15-;13-;2*12-;;;;;/m00000...../s1
InChIKeyIPDNNIXTXFGEMT-PCNJJORQSA-N
MW1995.63 g/mol
LogP13.37
Rot. Bonds47

About (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane

(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane (PubChem CID 158765036) has the molecular formula C94H135N27O12S5 and a molecular weight of 1995.63 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane.

Molecular Properties

Compound Name(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
PubChem CID158765036
Molecular FormulaC94H135N27O12S5
Molecular Weight1995.63 g/mol
Exact Mass1993.94
IUPAC Name(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc2ccccc2cn1.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1nccc2ccccc12.CCC[C@@H](CO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.S.S.S.S.S
InChIInChI=1S/C21H27N5O2.C20H25N5O2.C18H24N6O2.C18H27N5O4.C17H22N6O2.5H2S/c1-2-3-8-17(9-10-27)25-20-19(13-24-21(22)26-20)28-14-18-11-15-6-4-5-7-16(15)12-23-18;1-2-3-7-15(12-26)24-19-18(11-23-20(21)25-19)27-13-17-16-8-5-4-6-14(16)9-10-22-17;1-2-3-6-13(11-25)22-17-15(9-20-18(19)23-17)26-12-14-10-24-8-5-4-7-16(24)21-14;1-4-5-6-12(10-24)22-17-15(9-21-18(19)23-17)27-11-13-16(26-3)14(25-2)7-8-20-13;1-2-5-12(10-24)21-16-14(8-19-17(18)22-16)25-11-13-9-23-7-4-3-6-15(23)20-13;;;;;/h4-7,11-13,17,27H,2-3,8-10,14H2,1H3,(H3,22,24,25,26);4-6,8-11,15,26H,2-3,7,12-13H2,1H3,(H3,21,23,24,25);4-5,7-10,13,25H,2-3,6,11-12H2,1H3,(H3,19,20,22,23);7-9,12,24H,4-6,10-11H2,1-3H3,(H3,19,21,22,23);3-4,6-9,12,24H,2,5,10-11H2,1H3,(H3,18,19,21,22);5*1H2/t17-;15-;13-;2*12-;;;;;/m00000...../s1
InChIKeyIPDNNIXTXFGEMT-PCNJJORQSA-N
XLogP13.37
TPSA558.18 Ų
H-Bond Donors15
H-Bond Acceptors39
Rotatable Bonds47
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001995.63
LogP ≤ 513.37
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1039

Analyze (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane?
The IUPAC name of (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane (CID 158765036) is (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane.
What is the SMILES notation for (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane?
The canonical SMILES for (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane is CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cc2ccccc2cn1.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1nccc2ccccc12.CCC[C@@H](CO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.S.S.S.S.S.
What is the InChIKey of (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane?
The InChIKey is IPDNNIXTXFGEMT-PCNJJORQSA-N. The full InChI is InChI=1S/C21H27N5O2.C20H25N5O2.C18H24N6O2.C18H27N5O4.C17H22N6O2.5H2S/c1-2-3-8-17(9-10-27)25-20-19(13-24-21(22)26-20)28-14-18-11-15-6-4-5-7-16(15)12-23-18;1-2-3-7-15(12-26)24-19-18(11-23-20(21)25-19)27-13-17-16-8-5-4-6-14(16)9-10-22-17;1-2-3-6-13(11-25)22-17-15(9-20-18(19)23-17)26-12-14-10-24-8-5-4-7-16(24)21-14;1-4-5-6-12(10-24)22-17-15(9-21-18(19)23-17)27-11-13-16(26-3)14(25-2)7-8-20-13;1-2-5-12(10-24)21-16-14(8-19-17(18)22-16)25-11-13-9-23-7-4-3-6-15(23)20-13;;;;;/h4-7,11-13,17,27H,2-3,8-10,14H2,1H3,(H3,22,24,25,26);4-6,8-11,15,26H,2-3,7,12-13H2,1H3,(H3,21,23,24,25);4-5,7-10,13,25H,2-3,6,11-12H2,1H3,(H3,19,20,22,23);7-9,12,24H,4-6,10-11H2,1-3H3,(H3,19,21,22,23);3-4,6-9,12,24H,2,5,10-11H2,1H3,(H3,18,19,21,22);5*1H2/t17-;15-;13-;2*12-;;;;;/m00000...../s1.
What are the key properties of (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane?
(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane has a molecular weight of 1995.63 g/mol, XLogP of 13.37, 47 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-3-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(2S)-2-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane is sourced from PubChem (CID 158765036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).