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

C79H112N18O10S4 — CID 158699684

IUPAC(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cn2ccccc2n1.CCCC[C@@H](CO)Nc1nc(C)ncc1OCc1ccc2ccccc2n1.CCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cn2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.S.S.S.S
InChIInChI=1S/C21H26N4O2.C20H27N5O2.C19H25N5O2.C19H26N4O4.4H2S/c1-3-4-8-17(13-26)25-21-20(12-22-15(2)23-21)27-14-18-11-10-16-7-5-6-9-19(16)24-18;1-3-4-7-16(9-11-26)24-20-18(12-21-15(2)22-20)27-14-17-13-25-10-6-5-8-19(25)23-17;1-3-6-15(8-10-25)23-19-17(11-20-14(2)21-19)26-13-16-12-24-9-5-4-7-18(24)22-16;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;;;;/h5-7,9-12,17,26H,3-4,8,13-14H2,1-2H3,(H,22,23,25);5-6,8,10,12-13,16,26H,3-4,7,9,11,14H2,1-2H3,(H,21,22,24);4-5,7,9,11-12,15,25H,3,6,8,10,13H2,1-2H3,(H,20,21,23);6-7,9-10,14,24H,2-5,8,11-12H2,1H3,(H3,20,21,22,23);4*1H2/t17-;16-;15-;14-;;;;/m0000..../s1
InChIKeyIHJPLZSRFVSJKF-COKPOGPASA-N
MW1602.15 g/mol
LogP13.04
Rot. Bonds38

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

(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane (PubChem CID 158699684) has the molecular formula C79H112N18O10S4 and a molecular weight of 1602.15 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;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-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;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
PubChem CID158699684
Molecular FormulaC79H112N18O10S4
Molecular Weight1602.15 g/mol
Exact Mass1600.77
IUPAC Name(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cn2ccccc2n1.CCCC[C@@H](CO)Nc1nc(C)ncc1OCc1ccc2ccccc2n1.CCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cn2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.S.S.S.S
InChIInChI=1S/C21H26N4O2.C20H27N5O2.C19H25N5O2.C19H26N4O4.4H2S/c1-3-4-8-17(13-26)25-21-20(12-22-15(2)23-21)27-14-18-11-10-16-7-5-6-9-19(16)24-18;1-3-4-7-16(9-11-26)24-20-18(12-21-15(2)22-20)27-14-17-13-25-10-6-5-8-19(25)23-17;1-3-6-15(8-10-25)23-19-17(11-20-14(2)21-19)26-13-16-12-24-9-5-4-7-18(24)22-16;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;;;;/h5-7,9-12,17,26H,3-4,8,13-14H2,1-2H3,(H,22,23,25);5-6,8,10,12-13,16,26H,3-4,7,9,11,14H2,1-2H3,(H,21,22,24);4-5,7,9,11-12,15,25H,3,6,8,10,13H2,1-2H3,(H,20,21,23);6-7,9-10,14,24H,2-5,8,11-12H2,1H3,(H3,20,21,22,23);4*1H2/t17-;16-;15-;14-;;;;/m0000..../s1
InChIKeyIHJPLZSRFVSJKF-COKPOGPASA-N
XLogP13.04
TPSA361.05 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds38
Heavy Atoms111
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001602.15
LogP ≤ 513.04
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

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;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-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-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-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;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane (CID 158699684) is (2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-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;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-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;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane is CCCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cn2ccccc2n1.CCCC[C@@H](CO)Nc1nc(C)ncc1OCc1ccc2ccccc2n1.CCC[C@@H](CCO)Nc1nc(C)ncc1OCc1cn2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.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;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane?
The InChIKey is IHJPLZSRFVSJKF-COKPOGPASA-N. The full InChI is InChI=1S/C21H26N4O2.C20H27N5O2.C19H25N5O2.C19H26N4O4.4H2S/c1-3-4-8-17(13-26)25-21-20(12-22-15(2)23-21)27-14-18-11-10-16-7-5-6-9-19(16)24-18;1-3-4-7-16(9-11-26)24-20-18(12-21-15(2)22-20)27-14-17-13-25-10-6-5-8-19(25)23-17;1-3-6-15(8-10-25)23-19-17(11-20-14(2)21-19)26-13-16-12-24-9-5-4-7-18(24)22-16;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;;;;/h5-7,9-12,17,26H,3-4,8,13-14H2,1-2H3,(H,22,23,25);5-6,8,10,12-13,16,26H,3-4,7,9,11,14H2,1-2H3,(H,21,22,24);4-5,7,9,11-12,15,25H,3,6,8,10,13H2,1-2H3,(H,20,21,23);6-7,9-10,14,24H,2-5,8,11-12H2,1H3,(H3,20,21,22,23);4*1H2/t17-;16-;15-;14-;;;;/m0000..../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;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane?
(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane has a molecular weight of 1602.15 g/mol, XLogP of 13.04, 38 rotatable bonds, 9 hydrogen bond donors, and 28 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;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]heptan-1-ol;(3S)-3-[[5-(imidazo[1,2-a]pyridin-2-ylmethoxy)-2-methylpyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-methyl-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane is sourced from PubChem (CID 158699684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).