6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one

C134H148F2N42O14 — CID 158752683

IUPAC6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCCc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cn1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC5CCC5)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC5CCOCC5)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCC(C)C)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCC(F)F)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCCO)nc4)nc3)c2n1
InChIInChI=1S/C24H27N7O3.C23H25N7O2.C23H27N7O2.C22H25N7O2.C21H21F2N7O2.C21H23N7O3/c1-15-28-22(25)21-23(29-15)31(24(32)30-21)14-17-3-7-20(27-12-17)34-19-6-5-18(26-13-19)4-2-16-8-10-33-11-9-16;1-14-27-21(24)20-22(28-14)30(23(31)29-20)13-16-6-10-19(26-11-16)32-18-9-8-17(25-12-18)7-5-15-3-2-4-15;1-14(2)5-4-6-17-8-9-18(12-25-17)32-19-10-7-16(11-26-19)13-30-22-20(29-23(30)31)21(24)27-15(3)28-22;1-3-4-5-6-16-8-9-17(12-24-16)31-18-10-7-15(11-25-18)13-29-21-19(28-22(29)30)20(23)26-14(2)27-21;1-12-27-19(24)18-20(28-12)30(21(31)29-18)11-13-5-8-17(26-9-13)32-15-7-6-14(25-10-15)3-2-4-16(22)23;1-13-25-19(22)18-20(26-13)28(21(30)27-18)12-14-5-8-17(24-10-14)31-16-7-6-15(23-11-16)4-2-3-9-29/h3,5-7,12-13,16H,2,4,8-11,14H2,1H3,(H,30,32)(H2,25,28,29);6,8-12,15H,2-5,7,13H2,1H3,(H,29,31)(H2,24,27,28);7-12,14H,4-6,13H2,1-3H3,(H,29,31)(H2,24,27,28);7-12H,3-6,13H2,1-2H3,(H,28,30)(H2,23,26,27);5-10,16H,2-4,11H2,1H3,(H,29,31)(H2,24,27,28);5-8,10-11,29H,2-4,9,12H2,1H3,(H,27,30)(H2,22,25,26)
InChIKeyINRHNWSDOUCZDR-UHFFFAOYSA-N
MW2608.93 g/mol
LogP18.55
Rot. Bonds46

About 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one

6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one (PubChem CID 158752683) has the molecular formula C134H148F2N42O14 and a molecular weight of 2608.93 g/mol. Its IUPAC name is 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one
PubChem CID158752683
Molecular FormulaC134H148F2N42O14
Molecular Weight2608.93 g/mol
Exact Mass2607.21
IUPAC Name6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one
SMILESCCCCCc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cn1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC5CCC5)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC5CCOCC5)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCC(C)C)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCC(F)F)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCCO)nc4)nc3)c2n1
InChIInChI=1S/C24H27N7O3.C23H25N7O2.C23H27N7O2.C22H25N7O2.C21H21F2N7O2.C21H23N7O3/c1-15-28-22(25)21-23(29-15)31(24(32)30-21)14-17-3-7-20(27-12-17)34-19-6-5-18(26-13-19)4-2-16-8-10-33-11-9-16;1-14-27-21(24)20-22(28-14)30(23(31)29-20)13-16-6-10-19(26-11-16)32-18-9-8-17(25-12-18)7-5-15-3-2-4-15;1-14(2)5-4-6-17-8-9-18(12-25-17)32-19-10-7-16(11-26-19)13-30-22-20(29-23(30)31)21(24)27-15(3)28-22;1-3-4-5-6-16-8-9-17(12-24-16)31-18-10-7-15(11-25-18)13-29-21-19(28-22(29)30)20(23)26-14(2)27-21;1-12-27-19(24)18-20(28-12)30(21(31)29-18)11-13-5-8-17(26-9-13)32-15-7-6-14(25-10-15)3-2-4-16(22)23;1-13-25-19(22)18-20(26-13)28(21(30)27-18)12-14-5-8-17(24-10-14)31-16-7-6-15(23-11-16)4-2-3-9-29/h3,5-7,12-13,16H,2,4,8-11,14H2,1H3,(H,30,32)(H2,25,28,29);6,8-12,15H,2-5,7,13H2,1H3,(H,29,31)(H2,24,27,28);7-12,14H,4-6,13H2,1-3H3,(H,29,31)(H2,24,27,28);7-12H,3-6,13H2,1-2H3,(H,28,30)(H2,23,26,27);5-10,16H,2-4,11H2,1H3,(H,29,31)(H2,24,27,28);5-8,10-11,29H,2-4,9,12H2,1H3,(H,27,30)(H2,22,25,26)
InChIKeyINRHNWSDOUCZDR-UHFFFAOYSA-N
XLogP18.55
TPSA777.06 Ų
H-Bond Donors13
H-Bond Acceptors50
Rotatable Bonds46
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002608.93
LogP ≤ 518.55
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1050

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one with MolForge

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Launch Full Analysis

Related Compounds

5-[4-(Difluoromethoxy)phenyl]-3-(2-pyrimidin-2-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one;5-[5-fluoro-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 142412794
2-(benzimidazol-1-yl)-9-[2-[2-(benzimidazol-1-yl)-9-(2,3-dihydro-1-benzofuran-3-yl)-8-oxopurin-7-yl]-3,4-dihydro-2H-chromen-4-yl]-7-[4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5-fluoro-3,4-dihydro-2H-chromen-2-yl]purin-8-one
CID 143306634
8-ethyl-N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[[2-(oxolan-2-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178153
N-[6-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-3-pyridinyl]-3-[[6-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-8-methyl-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178154
8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178190
(8R)-8-ethyl-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178392
(8S)-8-ethyl-3-[[2-(2-methoxyethyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[6-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 146178395
4-[5-(1-cyclobutylpyrazol-4-yl)-2-(1-phenoxypropan-2-ylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[5-(1-cyclobutylpyrazol-4-yl)-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol;4-[2-[[(2S)-1-methoxypropan-2-yl]amino]-5-[2-(1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-6-yl)-4-pyridinyl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]cyclohexan-1-ol
CID 157116905
CID 157118357
CID 157118357
8-(Dimethylamino)-1-[(1-hydroxycyclobutyl)methyl]-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-1-[(2-methoxyphenyl)methyl]-3-(2-methylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-(2-methylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-3-(2-morpholin-4-ylpyrimidin-5-yl)-8-phenyl-1,3-diazaspiro[4.5]decan-2-one;5-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyridine-2-carbonitrile;8-(dimethylamino)-8-phenyl-3-[6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one;1-[(1-hydroxycyclobutyl)methyl]-8-(methylamino)-8-phenyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;2-[1-(3-methoxypropyl)-8-(methylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]pyrimidine-5-carbonitrile
CID 157121317
1-ethyl-2-methylidene-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridine;3-[[(3S)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(3R)-oxan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-(oxan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-1,3-benzoxazol-2-one;3-[[(2R)-oxolan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(2S)-oxolan-2-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxolan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 157374136
3-ethyl-2-methylidene-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-methylidene-1-propan-2-yl-6-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[5,4-b]pyridine;2-methylidene-3-propan-2-yl-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[2-methylidene-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-3-yl]-1-pyrrolidin-1-ylethanone;3-methyl-2-methylidene-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridine;3-(oxolan-2-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3R)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-[[(3S)-oxolan-3-yl]methyl]-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one;3-(oxolan-3-ylmethyl)-5-[4-(trifluoromethoxy)phenyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 157381794

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one (CID 158752683) is 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one is CCCCCc1ccc(Oc2ccc(Cn3c(=O)[nH]c4c(N)nc(C)nc43)cn2)cn1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC5CCC5)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCC5CCOCC5)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCC(C)C)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCC(F)F)nc4)nc3)c2n1.Cc1nc(N)c2[nH]c(=O)n(Cc3ccc(Oc4ccc(CCCCO)nc4)nc3)c2n1.
What is the InChIKey of 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
The InChIKey is INRHNWSDOUCZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3.C23H25N7O2.C23H27N7O2.C22H25N7O2.C21H21F2N7O2.C21H23N7O3/c1-15-28-22(25)21-23(29-15)31(24(32)30-21)14-17-3-7-20(27-12-17)34-19-6-5-18(26-13-19)4-2-16-8-10-33-11-9-16;1-14-27-21(24)20-22(28-14)30(23(31)29-20)13-16-6-10-19(26-11-16)32-18-9-8-17(25-12-18)7-5-15-3-2-4-15;1-14(2)5-4-6-17-8-9-18(12-25-17)32-19-10-7-16(11-26-19)13-30-22-20(29-23(30)31)21(24)27-15(3)28-22;1-3-4-5-6-16-8-9-17(12-24-16)31-18-10-7-15(11-25-18)13-29-21-19(28-22(29)30)20(23)26-14(2)27-21;1-12-27-19(24)18-20(28-12)30(21(31)29-18)11-13-5-8-17(26-9-13)32-15-7-6-14(25-10-15)3-2-4-16(22)23;1-13-25-19(22)18-20(26-13)28(21(30)27-18)12-14-5-8-17(24-10-14)31-16-7-6-15(23-11-16)4-2-3-9-29/h3,5-7,12-13,16H,2,4,8-11,14H2,1H3,(H,30,32)(H2,25,28,29);6,8-12,15H,2-5,7,13H2,1H3,(H,29,31)(H2,24,27,28);7-12,14H,4-6,13H2,1-3H3,(H,29,31)(H2,24,27,28);7-12H,3-6,13H2,1-2H3,(H,28,30)(H2,23,26,27);5-10,16H,2-4,11H2,1H3,(H,29,31)(H2,24,27,28);5-8,10-11,29H,2-4,9,12H2,1H3,(H,27,30)(H2,22,25,26).
What are the key properties of 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one?
6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one has a molecular weight of 2608.93 g/mol, XLogP of 18.55, 46 rotatable bonds, 13 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[6-[[6-(2-cyclobutylethyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4,4-difluorobutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[[6-(4-hydroxybutyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-(4-methylpentyl)-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[[6-[2-(oxan-4-yl)ethyl]-3-pyridinyl]oxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[(6-pentyl-3-pyridinyl)oxy]-3-pyridinyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 158752683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).