(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane

C75H114N18O10S4 — CID 158681067

IUPAC(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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)ncc1OCCCc1ccc(OC)cc1.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccc2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.CCC[C@@H](CO)Nc1nc(N)ncc1OCc1cccc(C)n1.S.S.S.S
InChIInChI=1S/C20H25N5O2.C20H30N4O3.C19H28N4O3.C16H23N5O2.4H2S/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;1-3-4-7-16(14-25)23-19-18(13-22-20(21)24-19)27-12-5-6-15-8-10-17(26-2)11-9-15;1-3-5-15(13-24)22-18-17(12-21-19(20)23-18)26-11-4-6-14-7-9-16(25-2)10-8-14;1-3-5-12(9-22)20-15-14(8-18-16(17)21-15)23-10-13-7-4-6-11(2)19-13;;;;/h4-6,8-11,15,26H,2-3,7,12-13H2,1H3,(H3,21,22,24,25);8-11,13,16,25H,3-7,12,14H2,1-2H3,(H3,21,22,23,24);7-10,12,15,24H,3-6,11,13H2,1-2H3,(H3,20,21,22,23);4,6-8,12,22H,3,5,9-10H2,1-2H3,(H3,17,18,20,21);4*1H2/t15-;16-;15-;12-;;;;/m0000..../s1
InChIKeyIFDDNRFWAIAWMZ-FCRCHWFSSA-N
MW1556.12 g/mol
LogP11.21
Rot. Bonds40

About (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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 158681067) has the molecular formula C75H114N18O10S4 and a molecular weight of 1556.12 g/mol. Its IUPAC name is (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane
PubChem CID158681067
Molecular FormulaC75H114N18O10S4
Molecular Weight1556.12 g/mol
Exact Mass1554.78
IUPAC Name(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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)ncc1OCCCc1ccc(OC)cc1.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccc2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.CCC[C@@H](CO)Nc1nc(N)ncc1OCc1cccc(C)n1.S.S.S.S
InChIInChI=1S/C20H25N5O2.C20H30N4O3.C19H28N4O3.C16H23N5O2.4H2S/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;1-3-4-7-16(14-25)23-19-18(13-22-20(21)24-19)27-12-5-6-15-8-10-17(26-2)11-9-15;1-3-5-15(13-24)22-18-17(12-21-19(20)23-18)26-11-4-6-14-7-9-16(25-2)10-8-14;1-3-5-12(9-22)20-15-14(8-18-16(17)21-15)23-10-13-7-4-6-11(2)19-13;;;;/h4-6,8-11,15,26H,2-3,7,12-13H2,1H3,(H3,21,22,24,25);8-11,13,16,25H,3-7,12,14H2,1-2H3,(H3,21,22,23,24);7-10,12,15,24H,3-6,11,13H2,1-2H3,(H3,20,21,22,23);4,6-8,12,22H,3,5,9-10H2,1-2H3,(H3,17,18,20,21);4*1H2/t15-;16-;15-;12-;;;;/m0000..../s1
InChIKeyIFDDNRFWAIAWMZ-FCRCHWFSSA-N
XLogP11.21
TPSA417.40 Ų
H-Bond Donors12
H-Bond Acceptors28
Rotatable Bonds40
Heavy Atoms107
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001556.12
LogP ≤ 511.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-(quinolin-2-ylmethoxy)pyrimidin-4-yl]amino]hexan-1-ol;sulfane (CID 158681067) is (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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)ncc1OCCCc1ccc(OC)cc1.CCCC[C@@H](CO)Nc1nc(N)ncc1OCc1ccc2ccccc2n1.CCC[C@@H](CO)Nc1nc(N)ncc1OCCCc1ccc(OC)cc1.CCC[C@@H](CO)Nc1nc(N)ncc1OCc1cccc(C)n1.S.S.S.S.
What is the InChIKey of (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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 IFDDNRFWAIAWMZ-FCRCHWFSSA-N. The full InChI is InChI=1S/C20H25N5O2.C20H30N4O3.C19H28N4O3.C16H23N5O2.4H2S/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;1-3-4-7-16(14-25)23-19-18(13-22-20(21)24-19)27-12-5-6-15-8-10-17(26-2)11-9-15;1-3-5-15(13-24)22-18-17(12-21-19(20)23-18)26-11-4-6-14-7-9-16(25-2)10-8-14;1-3-5-12(9-22)20-15-14(8-18-16(17)21-15)23-10-13-7-4-6-11(2)19-13;;;;/h4-6,8-11,15,26H,2-3,7,12-13H2,1H3,(H3,21,22,24,25);8-11,13,16,25H,3-7,12,14H2,1-2H3,(H3,21,22,23,24);7-10,12,15,24H,3-6,11,13H2,1-2H3,(H3,20,21,22,23);4,6-8,12,22H,3,5,9-10H2,1-2H3,(H3,17,18,20,21);4*1H2/t15-;16-;15-;12-;;;;/m0000..../s1.
What are the key properties of (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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 1556.12 g/mol, XLogP of 11.21, 40 rotatable bonds, 12 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]hexan-1-ol;(2S)-2-[[2-amino-5-[3-(4-methoxyphenyl)propoxy]pyrimidin-4-yl]amino]pentan-1-ol;(2S)-2-[[2-amino-5-[(6-methyl-2-pyridinyl)methoxy]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 158681067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).