6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one

C125H160F4N36O17 — CID 159945382

IUPAC6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
SMILESCC(C)COc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(C(C)c3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)ccc3OC)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(CN4CCCC4)c3)c2n1.Nc1nc(OCC2CCCO2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C22H28N6O3.C21H28N6O4.C21H28N6O3.C21H28N6O2.C20H23F3N6O2.C20H25FN6O3/c23-19-18-20(26-21(25-19)31-14-17-7-4-10-30-17)28(22(29)24-18)13-16-6-3-5-15(11-16)12-27-8-1-2-9-27;1-29-9-10-31-20-24-18(22)17-19(25-20)27(21(28)23-17)13-15-11-14(5-6-16(15)30-2)12-26-7-3-4-8-26;1-14(16-7-5-6-15(12-16)13-26-8-3-4-9-26)27-19-17(23-21(27)28)18(22)24-20(25-19)30-11-10-29-2;1-14(2)13-29-20-24-18(22)17-19(25-20)27(21(28)23-17)12-16-7-5-6-15(10-16)11-26-8-3-4-9-26;21-20(22,23)6-9-31-18-26-16(24)15-17(27-18)29(19(30)25-15)12-14-5-3-4-13(10-14)11-28-7-1-2-8-28;1-29-8-9-30-19-24-17(22)16-18(25-19)27(20(28)23-16)11-13-4-5-15(21)14(10-13)12-26-6-2-3-7-26/h3,5-6,11,17H,1-2,4,7-10,12-14H2,(H,24,29)(H2,23,25,26);5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,23,28)(H2,22,24,25);5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,23,28)(H2,22,24,25);5-7,10,14H,3-4,8-9,11-13H2,1-2H3,(H,23,28)(H2,22,24,25);3-5,10H,1-2,6-9,11-12H2,(H,25,30)(H2,24,26,27);4-5,10H,2-3,6-9,11-12H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyOBKKRWQAJWTHKT-UHFFFAOYSA-N
MW2514.88 g/mol
LogP11.78
Rot. Bonds46

About 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one

6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one (PubChem CID 159945382) has the molecular formula C125H160F4N36O17 and a molecular weight of 2514.88 g/mol. Its IUPAC name is 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one.

Molecular Properties

Compound Name6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
PubChem CID159945382
Molecular FormulaC125H160F4N36O17
Molecular Weight2514.88 g/mol
Exact Mass2513.27
IUPAC Name6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
SMILESCC(C)COc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(C(C)c3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)ccc3OC)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(CN4CCCC4)c3)c2n1.Nc1nc(OCC2CCCO2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1
InChIInChI=1S/C22H28N6O3.C21H28N6O4.C21H28N6O3.C21H28N6O2.C20H23F3N6O2.C20H25FN6O3/c23-19-18-20(26-21(25-19)31-14-17-7-4-10-30-17)28(22(29)24-18)13-16-6-3-5-15(11-16)12-27-8-1-2-9-27;1-29-9-10-31-20-24-18(22)17-19(25-20)27(21(28)23-17)13-15-11-14(5-6-16(15)30-2)12-26-7-3-4-8-26;1-14(16-7-5-6-15(12-16)13-26-8-3-4-9-26)27-19-17(23-21(27)28)18(22)24-20(25-19)30-11-10-29-2;1-14(2)13-29-20-24-18(22)17-19(25-20)27(21(28)23-17)12-16-7-5-6-15(10-16)11-26-8-3-4-9-26;21-20(22,23)6-9-31-18-26-16(24)15-17(27-18)29(19(30)25-15)12-14-5-3-4-13(10-14)11-28-7-1-2-8-28;1-29-8-9-30-19-24-17(22)16-18(25-19)27(20(28)23-16)11-13-4-5-15(21)14(10-13)12-26-6-2-3-7-26/h3,5-6,11,17H,1-2,4,7-10,12-14H2,(H,24,29)(H2,23,25,26);5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,23,28)(H2,22,24,25);5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,23,28)(H2,22,24,25);5-7,10,14H,3-4,8-9,11-13H2,1-2H3,(H,23,28)(H2,22,24,25);3-5,10H,1-2,6-9,11-12H2,(H,25,30)(H2,24,26,27);4-5,10H,2-3,6-9,11-12H2,1H3,(H,23,28)(H2,22,24,25)
InChIKeyOBKKRWQAJWTHKT-UHFFFAOYSA-N
XLogP11.78
TPSA658.51 Ų
H-Bond Donors12
H-Bond Acceptors47
Rotatable Bonds46
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002514.88
LogP ≤ 511.78
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

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

Analyze 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one with MolForge

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Related Compounds

6-amino-9-[[3-[3-[2-(3,3-difluorocyclobutyl)ethyl]phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[3-[3-(4-isocyanobutyl)phenoxy]phenyl]methyl]-2-methyl-7H-purin-8-one;bis(6-amino-2-methyl-9-[[3-(3-pentylphenoxy)phenyl]methyl]-7H-purin-8-one);6-amino-2-methyl-9-[[3-[3-(piperidin-1-ylmethyl)phenoxy]phenyl]methyl]-7H-purin-8-one;sulfur dioxide
CID 157685273
6-amino-9-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
CID 157812210
6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one;methane
CID 158349088
6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
CID 159666841
6-amino-9-[[3-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-9-[[3-[(4-fluoropiperidin-1-yl)methyl]phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-7-[(4-methoxyphenyl)methyl]-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-one;[6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]purin-8-yl] ethyl carbonate
CID 160827880
4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 161101118
6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
CID 161326722
6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2,2,3,3,3-pentafluoropropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one
CID 161907052
6-amino-2-(2-methoxyethoxy)-9-[[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(1-pyrrolidin-1-ylethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-3-yloxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 161928743
4-[6-amino-2-(2-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(3-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methoxyphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-[6-amino-2-(4-methylphenyl)purin-9-yl]butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate;4-(6-amino-2-phenylpurin-9-yl)butyl N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 163595648
N-(1-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine;N-(2-adamantylmethyl)-2-fluoro-9-methylpurin-6-amine;2-fluoro-N-[(2-fluoro-6-methylphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-N-[(4-fluorophenyl)methyl]-9-methylpurin-6-amine;2-fluoro-N-[(2-methoxyphenyl)methyl]-9-methylpurin-6-amine;2-fluoro-N-[(4-methoxyphenyl)methyl]-9-methylpurin-6-amine;tris(2-fluoro-9-methyl-N-[(2-methylphenyl)methyl]purin-6-amine)
CID 157571256
(9E)-16-amino-6-[3-(2-cyclopropylethyl)phenoxy]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,20-heptaen-19-one;(9E)-16-amino-6-[4-(2-cyclopropylethyl)phenoxy]-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,20-heptaen-19-one;(9E)-16-amino-6-(4-ethylphenoxy)-13-oxa-1,15,18,21-tetrazatetracyclo[12.5.2.13,7.017,20]docosa-3(22),4,6,9,14,16,20-heptaen-19-one
CID 157713696

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?
The IUPAC name of 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one (CID 159945382) is 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one.
What is the SMILES notation for 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?
The canonical SMILES for 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one is CC(C)COc1nc(N)c2[nH]c(=O)n(Cc3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(C(C)c3cccc(CN4CCCC4)c3)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3cc(CN4CCCC4)ccc3OC)c2n1.COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(F)c(CN4CCCC4)c3)c2n1.Nc1nc(OCC2CCCO2)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.Nc1nc(OCCC(F)(F)F)nc2c1[nH]c(=O)n2Cc1cccc(CN2CCCC2)c1.
What is the InChIKey of 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?
The InChIKey is OBKKRWQAJWTHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3.C21H28N6O4.C21H28N6O3.C21H28N6O2.C20H23F3N6O2.C20H25FN6O3/c23-19-18-20(26-21(25-19)31-14-17-7-4-10-30-17)28(22(29)24-18)13-16-6-3-5-15(11-16)12-27-8-1-2-9-27;1-29-9-10-31-20-24-18(22)17-19(25-20)27(21(28)23-17)13-15-11-14(5-6-16(15)30-2)12-26-7-3-4-8-26;1-14(16-7-5-6-15(12-16)13-26-8-3-4-9-26)27-19-17(23-21(27)28)18(22)24-20(25-19)30-11-10-29-2;1-14(2)13-29-20-24-18(22)17-19(25-20)27(21(28)23-17)12-16-7-5-6-15(10-16)11-26-8-3-4-9-26;21-20(22,23)6-9-31-18-26-16(24)15-17(27-18)29(19(30)25-15)12-14-5-3-4-13(10-14)11-28-7-1-2-8-28;1-29-8-9-30-19-24-17(22)16-18(25-19)27(20(28)23-16)11-13-4-5-15(21)14(10-13)12-26-6-2-3-7-26/h3,5-6,11,17H,1-2,4,7-10,12-14H2,(H,24,29)(H2,23,25,26);5-6,11H,3-4,7-10,12-13H2,1-2H3,(H,23,28)(H2,22,24,25);5-7,12,14H,3-4,8-11,13H2,1-2H3,(H,23,28)(H2,22,24,25);5-7,10,14H,3-4,8-9,11-13H2,1-2H3,(H,23,28)(H2,22,24,25);3-5,10H,1-2,6-9,11-12H2,(H,25,30)(H2,24,26,27);4-5,10H,2-3,6-9,11-12H2,1H3,(H,23,28)(H2,22,24,25).
What are the key properties of 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one?
6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one has a molecular weight of 2514.88 g/mol, XLogP of 11.78, 46 rotatable bonds, 12 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[[4-fluoro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(2-methoxyethoxy)-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(2-methoxyethoxy)-9-[1-[3-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-7H-purin-8-one;6-amino-2-(2-methylpropoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-2-(oxolan-2-ylmethoxy)-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one;6-amino-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2-(3,3,3-trifluoropropoxy)-7H-purin-8-one is sourced from PubChem (CID 159945382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).