6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

C113H146F3N31O16 — CID 160650581

IUPAC6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(C)CC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNc4ccccn4)c3)c2n1.CCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1CC1=CC=CC(CN(CC2CC2)C(=O)OCC)C1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C26H36N6O7.C23H32N6O2.C22H27F3N6O3.C22H25N7O2.C20H26N6O2/c1-4-36-25(33)31(14-17-9-10-17)15-18-7-6-8-19(13-18)16-32-22-20(28-24(32)39-26(34)37-5-2)21(27)29-23(30-22)38-12-11-35-3;1-3-4-12-31-22-26-20(24)19-21(27-22)29(23(30)25-19)15-18-7-5-6-17(13-18)14-28-10-8-16(2)9-11-28;1-33-7-8-34-20-28-18(26)17-19(29-20)31(21(32)27-17)13-15-9-14(10-16(11-15)22(23,24)25)12-30-5-3-2-4-6-30;1-2-3-11-31-21-27-19(23)18-20(28-21)29(22(30)26-18)14-16-8-6-7-15(12-16)13-25-17-9-4-5-10-24-17;1-2-3-10-28-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-7-4-6-14(11-15)12-25-8-5-9-25/h6-8,17-18H,4-5,9-16H2,1-3H3,(H2,27,29,30);5-7,13,16H,3-4,8-12,14-15H2,1-2H3,(H,25,30)(H2,24,26,27);9-11H,2-8,12-13H2,1H3,(H,27,32)(H2,26,28,29);4-10,12H,2-3,11,13-14H2,1H3,(H,24,25)(H,26,30)(H2,23,27,28);4,6-7,11H,2-3,5,8-10,12-13H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyRKJBAGHKTQKNJO-UHFFFAOYSA-N
MW2251.61 g/mol
LogP14.35
Rot. Bonds46

About 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one

6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (PubChem CID 160650581) has the molecular formula C113H146F3N31O16 and a molecular weight of 2251.61 g/mol. Its IUPAC name is 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
PubChem CID160650581
Molecular FormulaC113H146F3N31O16
Molecular Weight2251.61 g/mol
Exact Mass2250.15
IUPAC Name6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
SMILESCCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(C)CC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNc4ccccn4)c3)c2n1.CCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1CC1=CC=CC(CN(CC2CC2)C(=O)OCC)C1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C26H36N6O7.C23H32N6O2.C22H27F3N6O3.C22H25N7O2.C20H26N6O2/c1-4-36-25(33)31(14-17-9-10-17)15-18-7-6-8-19(13-18)16-32-22-20(28-24(32)39-26(34)37-5-2)21(27)29-23(30-22)38-12-11-35-3;1-3-4-12-31-22-26-20(24)19-21(27-22)29(23(30)25-19)15-18-7-5-6-17(13-18)14-28-10-8-16(2)9-11-28;1-33-7-8-34-20-28-18(26)17-19(29-20)31(21(32)27-17)13-15-9-14(10-16(11-15)22(23,24)25)12-30-5-3-2-4-6-30;1-2-3-11-31-21-27-19(23)18-20(28-21)29(22(30)26-18)14-16-8-6-7-15(12-16)13-25-17-9-4-5-10-24-17;1-2-3-10-28-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-7-4-6-14(11-15)12-25-8-5-9-25/h6-8,17-18H,4-5,9-16H2,1-3H3,(H2,27,29,30);5-7,13,16H,3-4,8-12,14-15H2,1-2H3,(H,25,30)(H2,24,26,27);9-11H,2-8,12-13H2,1H3,(H,27,32)(H2,26,28,29);4-10,12H,2-3,11,13-14H2,1H3,(H,24,25)(H,26,30)(H2,23,27,28);4,6-7,11H,2-3,5,8-10,12-13H2,1H3,(H,22,27)(H2,21,23,24)
InChIKeyRKJBAGHKTQKNJO-UHFFFAOYSA-N
XLogP14.35
TPSA592.30 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds46
Heavy Atoms163
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002251.61
LogP ≤ 514.35
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one with MolForge

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Related Compounds

9-[[3,5-Difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157615684
6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;2-(cyclopropylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 157865107
6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[3-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one
CID 157988941
6-amino-2-butoxy-9-[[3-(pyrrol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine
CID 158109395
6-amino-2-butoxy-9-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] N-ethylcarbamate;2-(cyclopropylmethoxy)-8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;8-methyl-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2,2,2-trifluoroethoxy)purin-6-amine
CID 159014110
2-[2-(cyclobutylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(cyclopropylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(2-ethoxyethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(1-methoxypropan-2-ylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 159204501
6-amino-9-[[3-[(2,2-difluoropropylamino)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoro-4-methylpiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;8-bromo-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine;2-(cyclopropylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-6-amine
CID 159734914
2-[2-(3,3-Difluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;2-[2-(3-fluoroazetidin-1-yl)-3-pyridinyl]-7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]purin-8-one;7-methyl-9-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-morpholin-4-yl-3-pyridinyl)purin-8-one
CID 159830727
2-[2-(cyclopropylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(ethylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;2-[2-(methylamino)-3-pyridinyl]-7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one;7-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-[2-(propan-2-ylamino)-3-pyridinyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 160215833
6-amino-2-butoxy-9-[[3-[(4-methylcyclohexyl)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[3-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)purin-6-amine;2-(2-methoxyethoxy)-8-methyl-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]purin-6-amine;2-(2-methoxyethoxy)-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]purin-6-amine
CID 160269543
6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-cyclopentyloxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[9-[[3-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]phenyl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate
CID 160394663
(4S)-5,5-dimethyl-4-propan-2-yl-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one;(4S)-5-methyl-4-propan-2-yl-3-[2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one;(8S)-8-phenyl-7-[2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-2,5-dioxa-7-azaspiro[3.4]octan-6-one;6-[2-[[(1S)-1-[7-(trifluoromethyl)-4,5-dihydroimidazo[1,5-a]quinolin-3-yl]ethyl]amino]pyrimidin-4-yl]-4-oxa-6-azaspiro[2.4]heptan-5-one
CID 160416278

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one (CID 160650581) is 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC(C)CC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCC4)c3)c2n1.CCCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CNc4ccccn4)c3)c2n1.CCOC(=O)Oc1nc2c(N)nc(OCCOC)nc2n1CC1=CC=CC(CN(CC2CC2)C(=O)OCC)C1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCCC4)cc(C(F)(F)F)c3)c2n1.
What is the InChIKey of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
The InChIKey is RKJBAGHKTQKNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O7.C23H32N6O2.C22H27F3N6O3.C22H25N7O2.C20H26N6O2/c1-4-36-25(33)31(14-17-9-10-17)15-18-7-6-8-19(13-18)16-32-22-20(28-24(32)39-26(34)37-5-2)21(27)29-23(30-22)38-12-11-35-3;1-3-4-12-31-22-26-20(24)19-21(27-22)29(23(30)25-19)15-18-7-5-6-17(13-18)14-28-10-8-16(2)9-11-28;1-33-7-8-34-20-28-18(26)17-19(29-20)31(21(32)27-17)13-15-9-14(10-16(11-15)22(23,24)25)12-30-5-3-2-4-6-30;1-2-3-11-31-21-27-19(23)18-20(28-21)29(22(30)26-18)14-16-8-6-7-15(12-16)13-25-17-9-4-5-10-24-17;1-2-3-10-28-19-23-17(21)16-18(24-19)26(20(27)22-16)13-15-7-4-6-14(11-15)12-25-8-5-9-25/h6-8,17-18H,4-5,9-16H2,1-3H3,(H2,27,29,30);5-7,13,16H,3-4,8-12,14-15H2,1-2H3,(H,25,30)(H2,24,26,27);9-11H,2-8,12-13H2,1H3,(H,27,32)(H2,26,28,29);4-10,12H,2-3,11,13-14H2,1H3,(H,24,25)(H,26,30)(H2,23,27,28);4,6-7,11H,2-3,5,8-10,12-13H2,1H3,(H,22,27)(H2,21,23,24).
What are the key properties of 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one?
6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one has a molecular weight of 2251.61 g/mol, XLogP of 14.35, 46 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[3-(azetidin-1-ylmethyl)phenyl]methyl]-2-butoxy-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-7H-purin-8-one;6-amino-2-butoxy-9-[[3-[(pyridin-2-ylamino)methyl]phenyl]methyl]-7H-purin-8-one;[6-amino-9-[[5-[[cyclopropylmethyl(ethoxycarbonyl)amino]methyl]cyclohexa-1,3-dien-1-yl]methyl]-2-(2-methoxyethoxy)purin-8-yl] ethyl carbonate;6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one is sourced from PubChem (CID 160650581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).