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

C94H138N26O14S5 — CID 159420294

IUPAC(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1nccc2ccccc12.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.S.S.S.S.S
InChIInChI=1S/C21H27N5O2.C19H26N6O2.C19H26N4O4.C18H24N6O2.C17H25N5O4.5H2S/c1-2-3-7-16(10-12-27)25-20-19(13-24-21(22)26-20)28-14-18-17-8-5-4-6-15(17)9-11-23-18;1-2-3-6-14(8-10-26)23-18-16(11-21-19(20)24-18)27-13-15-12-25-9-5-4-7-17(25)22-15;1-2-4-14(11-24)22-18-17(10-21-19(20)23-18)25-8-3-5-13-6-7-15-16(9-13)27-12-26-15;1-2-5-13(7-9-25)22-17-15(10-20-18(19)23-17)26-12-14-11-24-8-4-3-6-16(24)21-14;1-4-5-11(9-23)21-16-14(8-20-17(18)22-16)26-10-12-15(25-3)13(24-2)6-7-19-12;;;;;/h4-6,8-9,11,13,16,27H,2-3,7,10,12,14H2,1H3,(H3,22,24,25,26);4-5,7,9,11-12,14,26H,2-3,6,8,10,13H2,1H3,(H3,20,21,23,24);6-7,9-10,14,24H,2-5,8,11-12H2,1H3,(H3,20,21,22,23);3-4,6,8,10-11,13,25H,2,5,7,9,12H2,1H3,(H3,19,20,22,23);6-8,11,23H,4-5,9-10H2,1-3H3,(H3,18,20,21,22);5*1H2/t16-;2*14-;13-;11-;;;;;/m00000...../s1
InChIKeyLPRJROMQYTVLAR-HFJUQWMXSA-N
MW2016.64 g/mol
LogP12.99
Rot. Bonds49

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

(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane (PubChem CID 159420294) has the molecular formula C94H138N26O14S5 and a molecular weight of 2016.64 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane.

Molecular Properties

Compound Name(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
PubChem CID159420294
Molecular FormulaC94H138N26O14S5
Molecular Weight2016.64 g/mol
Exact Mass2014.95
IUPAC Name(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1nccc2ccccc12.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.S.S.S.S.S
InChIInChI=1S/C21H27N5O2.C19H26N6O2.C19H26N4O4.C18H24N6O2.C17H25N5O4.5H2S/c1-2-3-7-16(10-12-27)25-20-19(13-24-21(22)26-20)28-14-18-17-8-5-4-6-15(17)9-11-23-18;1-2-3-6-14(8-10-26)23-18-16(11-21-19(20)24-18)27-13-15-12-25-9-5-4-7-17(25)22-15;1-2-4-14(11-24)22-18-17(10-21-19(20)23-18)25-8-3-5-13-6-7-15-16(9-13)27-12-26-15;1-2-5-13(7-9-25)22-17-15(10-20-18(19)23-17)26-12-14-11-24-8-4-3-6-16(24)21-14;1-4-5-11(9-23)21-16-14(8-20-17(18)22-16)26-10-12-15(25-3)13(24-2)6-7-19-12;;;;;/h4-6,8-9,11,13,16,27H,2-3,7,10,12,14H2,1H3,(H3,22,24,25,26);4-5,7,9,11-12,14,26H,2-3,6,8,10,13H2,1H3,(H3,20,21,23,24);6-7,9-10,14,24H,2-5,8,11-12H2,1H3,(H3,20,21,22,23);3-4,6,8,10-11,13,25H,2,5,7,9,12H2,1H3,(H3,19,20,22,23);6-8,11,23H,4-5,9-10H2,1-3H3,(H3,18,20,21,22);5*1H2/t16-;2*14-;13-;11-;;;;;/m00000...../s1
InChIKeyLPRJROMQYTVLAR-HFJUQWMXSA-N
XLogP12.99
TPSA563.75 Ų
H-Bond Donors15
H-Bond Acceptors40
Rotatable Bonds49
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002016.64
LogP ≤ 512.99
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The IUPAC name of (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane (CID 159420294) is (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane.
What is the SMILES notation for (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The canonical SMILES for (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane is CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.CCCC[C@@H](CCO)Nc1nc(N)ncc1OCc1nccc2ccccc12.CCC[C@@H](CCO)Nc1nc(N)ncc1OCc1cn2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CO)Nc1nc(N)ncc1OCc1nccc(OC)c1OC.S.S.S.S.S.
What is the InChIKey of (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
The InChIKey is LPRJROMQYTVLAR-HFJUQWMXSA-N. The full InChI is InChI=1S/C21H27N5O2.C19H26N6O2.C19H26N4O4.C18H24N6O2.C17H25N5O4.5H2S/c1-2-3-7-16(10-12-27)25-20-19(13-24-21(22)26-20)28-14-18-17-8-5-4-6-15(17)9-11-23-18;1-2-3-6-14(8-10-26)23-18-16(11-21-19(20)24-18)27-13-15-12-25-9-5-4-7-17(25)22-15;1-2-4-14(11-24)22-18-17(10-21-19(20)23-18)25-8-3-5-13-6-7-15-16(9-13)27-12-26-15;1-2-5-13(7-9-25)22-17-15(10-20-18(19)23-17)26-12-14-11-24-8-4-3-6-16(24)21-14;1-4-5-11(9-23)21-16-14(8-20-17(18)22-16)26-10-12-15(25-3)13(24-2)6-7-19-12;;;;;/h4-6,8-9,11,13,16,27H,2-3,7,10,12,14H2,1H3,(H3,22,24,25,26);4-5,7,9,11-12,14,26H,2-3,6,8,10,13H2,1H3,(H3,20,21,23,24);6-7,9-10,14,24H,2-5,8,11-12H2,1H3,(H3,20,21,22,23);3-4,6,8,10-11,13,25H,2,5,7,9,12H2,1H3,(H3,19,20,22,23);6-8,11,23H,4-5,9-10H2,1-3H3,(H3,18,20,21,22);5*1H2/t16-;2*14-;13-;11-;;;;;/m00000...../s1.
What are the key properties of (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane?
(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane has a molecular weight of 2016.64 g/mol, XLogP of 12.99, 49 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(3,4-dimethoxy-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[2-amino-5-(imidazo[1,2-a]pyridin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(3S)-3-[[2-amino-5-(isoquinolin-1-ylmethoxy)pyrimidin-4-yl]amino]heptan-1-ol;sulfane is sourced from PubChem (CID 159420294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).