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

C104H132F4N30O14 — CID 159666841

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-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(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.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(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);5-7,10,14H,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)
InChIKeyMTMZPWIDHWGMAN-UHFFFAOYSA-N
MW2102.39 g/mol
LogP9.85
Rot. Bonds38

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-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-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 159666841) has the molecular formula C104H132F4N30O14 and a molecular weight of 2102.39 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-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-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 CID159666841
Molecular FormulaC104H132F4N30O14
Molecular Weight2102.39 g/mol
Exact Mass2101.05
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-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(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.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(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);5-7,10,14H,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)
InChIKeyMTMZPWIDHWGMAN-UHFFFAOYSA-N
XLogP9.85
TPSA547.22 Ų
H-Bond Donors10
H-Bond Acceptors39
Rotatable Bonds38
Heavy Atoms152
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002102.39
LogP ≤ 59.85
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1039

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-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-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
7-(4,4-difluorocyclohexyl)-N-[(4-methoxyphenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[[3-(difluoromethyl)-4-methoxyphenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;1-[4-[2-[[3-(difluoromethyl)phenyl]methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone;N-[(2-fluorophenyl)methyl]-5-methyl-7-(oxan-4-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine;1-[4-[2-[(4-methoxyphenyl)methylamino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]ethanone
CID 160358869
6-amino-9-[[6-[4-[2-(2-bicyclo[1.1.1]pentanyl)ethyl]phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(2-cyclopentylethyl)phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-[2-(3,3-difluorocyclobutyl)ethyl]phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-(4-pentylphenoxy)-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(3-phenylpropyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 160365133
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-[[6-[4-[2-(2-bicyclo[1.1.1]pentanyl)ethyl]phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-(2-cyclopentylethyl)phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-9-[[6-[4-[2-(3,3-difluorocyclobutyl)ethyl]phenoxy]-3-pyridinyl]methyl]-2-methyl-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(4-methylpentyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-(4-pentylphenoxy)-3-pyridinyl]methyl]-7H-purin-8-one;6-amino-2-methyl-9-[[6-[4-(3-phenylpropyl)phenoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 161742064
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

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-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-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) 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-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-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-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(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-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 MTMZPWIDHWGMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3.C21H28N6O4.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(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);5-7,10,14H,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-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-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 2102.39 g/mol, XLogP of 9.85, 38 rotatable bonds, 10 hydrogen bond donors, and 39 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-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 159666841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).