(2S)-2-[[2-amino-5-[3-(1,3-benzodioxol-5-yl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane

C64H105N17O12S4 — CID 159140460

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-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCCC[C@@H](CO)Nc1nc(N)ncc1OCCOC.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccc2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CO)Nc1nc(N)ncc1OCCOC.S.S.S.S
InChIInChI=1S/C20H25N5O2.C19H26N4O4.C13H24N4O3.C12H22N4O3.4H2S/c1-2-3-7-15(12-26)24-19-18(11-22-20(21)25-19)27-13-16-10-9-14-6-4-5-8-17(14)23-16;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;1-3-4-5-10(9-18)16-12-11(20-7-6-19-2)8-15-13(14)17-12;1-3-4-9(8-17)15-11-10(19-6-5-18-2)7-14-12(13)16-11;;;;/h4-6,8-11,15,26H,2-3,7,12-13H2,1H3,(H3,21,22,24,25);6-7,9-10,14,24H,2-5,8,11-12H2,1H3,(H3,20,21,22,23);8,10,18H,3-7,9H2,1-2H3,(H3,14,15,16,17);7,9,17H,3-6,8H2,1-2H3,(H3,13,14,15,16);4*1H2/t15-;14-;10-;9-;;;;/m0000..../s1
InChIKeyKIAKPHFLHFHXMX-UPSLLIFNSA-N
MW1432.92 g/mol
LogP7.68
Rot. Bonds38

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-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-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;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane (PubChem CID 159140460) has the molecular formula C64H105N17O12S4 and a molecular weight of 1432.92 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-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-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;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
PubChem CID159140460
Molecular FormulaC64H105N17O12S4
Molecular Weight1432.92 g/mol
Exact Mass1431.70
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-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
SMILESCCCC[C@@H](CO)Nc1nc(N)ncc1OCCOC.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccc2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CO)Nc1nc(N)ncc1OCCOC.S.S.S.S
InChIInChI=1S/C20H25N5O2.C19H26N4O4.C13H24N4O3.C12H22N4O3.4H2S/c1-2-3-7-15(12-26)24-19-18(11-22-20(21)25-19)27-13-16-10-9-14-6-4-5-8-17(14)23-16;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;1-3-4-5-10(9-18)16-12-11(20-7-6-19-2)8-15-13(14)17-12;1-3-4-9(8-17)15-11-10(19-6-5-18-2)7-14-12(13)16-11;;;;/h4-6,8-11,15,26H,2-3,7,12-13H2,1H3,(H3,21,22,24,25);6-7,9-10,14,24H,2-5,8,11-12H2,1H3,(H3,20,21,22,23);8,10,18H,3-7,9H2,1-2H3,(H3,14,15,16,17);7,9,17H,3-6,8H2,1-2H3,(H3,13,14,15,16);4*1H2/t15-;14-;10-;9-;;;;/m0000..../s1
InChIKeyKIAKPHFLHFHXMX-UPSLLIFNSA-N
XLogP7.68
TPSA422.97 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds38
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001432.92
LogP ≤ 57.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

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-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-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;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane (CID 159140460) 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-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-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;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-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;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane is CCCC[C@@H](CO)Nc1nc(N)ncc1OCCOC.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccc2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc2c(c1)OCO2.CCC[C@@H](CO)Nc1nc(N)ncc1OCCOC.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-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane?
The InChIKey is KIAKPHFLHFHXMX-UPSLLIFNSA-N. The full InChI is InChI=1S/C20H25N5O2.C19H26N4O4.C13H24N4O3.C12H22N4O3.4H2S/c1-2-3-7-15(12-26)24-19-18(11-22-20(21)25-19)27-13-16-10-9-14-6-4-5-8-17(14)23-16;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;1-3-4-5-10(9-18)16-12-11(20-7-6-19-2)8-15-13(14)17-12;1-3-4-9(8-17)15-11-10(19-6-5-18-2)7-14-12(13)16-11;;;;/h4-6,8-11,15,26H,2-3,7,12-13H2,1H3,(H3,21,22,24,25);6-7,9-10,14,24H,2-5,8,11-12H2,1H3,(H3,20,21,22,23);8,10,18H,3-7,9H2,1-2H3,(H3,14,15,16,17);7,9,17H,3-6,8H2,1-2H3,(H3,13,14,15,16);4*1H2/t15-;14-;10-;9-;;;;/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;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-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;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane has a molecular weight of 1432.92 g/mol, XLogP of 7.68, 38 rotatable bonds, 12 hydrogen bond donors, and 29 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-(2-methoxyethoxy)pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-(2-methoxyethoxy)pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane is sourced from PubChem (CID 159140460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).