7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione

C141H136Cl4F6N28O19 — CID 158319041

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
SMILESCOc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)cc1.Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccc(F)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(-c3ccccc3)c1)n2Cc1ccc(Cl)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(C(C)(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C27H24ClN5O3.C24H23F3N4O3.C23H22ClF2N5O3.C23H23FN4O3.C22H22ClN5O4.C22H22ClN5O3/c1-31-25-23(26(35)32(27(31)36)13-6-14-34)33(17-22-12-11-21(28)16-29-22)24(30-25)20-10-5-9-19(15-20)18-7-3-2-4-8-18;1-24(26,27)17-8-6-16(7-9-17)20-28-21-19(31(20)14-15-4-10-18(25)11-5-15)22(33)30(12-3-13-32)23(34)29(21)2;1-23(25,26)15-6-3-5-14(11-15)19-28-20-18(31(19)13-17-8-7-16(24)12-27-17)21(33)30(9-4-10-32)22(34)29(20)2;1-15-4-8-17(9-5-15)20-25-21-19(28(20)14-16-6-10-18(24)11-7-16)22(30)27(12-3-13-29)23(31)26(21)2;1-26-20-18(21(30)27(22(26)31)9-4-10-29)28(13-16-8-7-15(23)12-24-16)19(25-20)14-5-3-6-17(11-14)32-2;1-14-5-3-6-15(11-14)19-25-20-18(28(19)13-17-8-7-16(23)12-24-17)21(30)27(9-4-10-29)22(31)26(20)2/h2-5,7-12,15-16,34H,6,13-14,17H2,1H3;4-11,32H,3,12-14H2,1-2H3;3,5-8,11-12,32H,4,9-10,13H2,1-2H3;4-11,29H,3,12-14H2,1-2H3;3,5-8,11-12,29H,4,9-10,13H2,1-2H3;3,5-8,11-12,29H,4,9-10,13H2,1-2H3
InChIKeyGOPRQCOENBFYPS-UHFFFAOYSA-N
MW2782.62 g/mol
LogP16.95
Rot. Bonds40

About 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione

7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione (PubChem CID 158319041) has the molecular formula C141H136Cl4F6N28O19 and a molecular weight of 2782.62 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
PubChem CID158319041
Molecular FormulaC141H136Cl4F6N28O19
Molecular Weight2782.62 g/mol
Exact Mass2778.92
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione
SMILESCOc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)cc1.Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccc(F)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(-c3ccccc3)c1)n2Cc1ccc(Cl)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(C(C)(F)F)c1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C27H24ClN5O3.C24H23F3N4O3.C23H22ClF2N5O3.C23H23FN4O3.C22H22ClN5O4.C22H22ClN5O3/c1-31-25-23(26(35)32(27(31)36)13-6-14-34)33(17-22-12-11-21(28)16-29-22)24(30-25)20-10-5-9-19(15-20)18-7-3-2-4-8-18;1-24(26,27)17-8-6-16(7-9-17)20-28-21-19(31(20)14-15-4-10-18(25)11-5-15)22(33)30(12-3-13-32)23(34)29(21)2;1-23(25,26)15-6-3-5-14(11-15)19-28-20-18(31(19)13-17-8-7-16(24)12-27-17)21(33)30(9-4-10-32)22(34)29(20)2;1-15-4-8-17(9-5-15)20-25-21-19(28(20)14-16-6-10-18(24)11-7-16)22(30)27(12-3-13-29)23(31)26(21)2;1-26-20-18(21(30)27(22(26)31)9-4-10-29)28(13-16-8-7-15(23)12-24-16)19(25-20)14-5-3-6-17(11-14)32-2;1-14-5-3-6-15(11-14)19-25-20-18(28(19)13-17-8-7-16(23)12-24-17)21(30)27(9-4-10-29)22(31)26(20)2/h2-5,7-12,15-16,34H,6,13-14,17H2,1H3;4-11,32H,3,12-14H2,1-2H3;3,5-8,11-12,32H,4,9-10,13H2,1-2H3;4-11,29H,3,12-14H2,1-2H3;3,5-8,11-12,29H,4,9-10,13H2,1-2H3;3,5-8,11-12,29H,4,9-10,13H2,1-2H3
InChIKeyGOPRQCOENBFYPS-UHFFFAOYSA-N
XLogP16.95
TPSA553.09 Ų
H-Bond Donors6
H-Bond Acceptors47
Rotatable Bonds40
Heavy Atoms198
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002782.62
LogP ≤ 516.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1047

Analyze 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione with MolForge

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Related Compounds

7-Benzyl-8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;7-[(4-chloro-2-fluorophenyl)methyl]-8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione
CID 157194779
8-Butoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;bis(1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-(3-methylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-(2-propan-2-ylphenyl)purine-2,6-dione
CID 157575748
7-[(4-Chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione)
CID 157589101
6-(3-Chlorophenyl)-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-dione;5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,7-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1,5-dimethylpyrrolo[3,2-d]pyrimidine-2,4-dione;6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methyl-5-[(4-methylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1,7-dimethyl-5-[(4-methylphenyl)methyl]pyrrolo[3,2-d]pyrimidine-2,4-dione;3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(2,2,2-trifluoroethyl)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 157751719
8-[3-(1,1-Difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-(4-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenoxy)-7-[(4-methylphenyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethyl)phenyl]purine-2,6-dione
CID 157945353
7-[1-(4-Chlorophenyl)ethyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[[3-(1,1-difluoroethoxy)phenyl]methoxy]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[[4-[(dimethylamino)methyl]phenyl]methyl]-1,3-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1,3-dimethyl-7-(naphthalen-2-ylmethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(4-pyridin-2-ylphenoxy)purine-2,6-dione
CID 158032762
8-[2-(Cyclopropylmethoxy)-3-pyridinyl]-7-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3,5-difluorophenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-7-[(3-fluoro-4-methylphenyl)methyl]-1-(3-hydroxypropyl)-3-propan-2-ylpurine-2,6-dione;8-[2-(cyclopropylmethoxy)-3-pyridinyl]-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]-3-propan-2-ylpurine-2,6-dione
CID 158260710
7-Benzyl-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-benzyl-8-(2-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(2-propan-2-ylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(5-fluoro-3-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[[6-(trifluoromethyl)-3-pyridinyl]methyl]purine-2,6-dione
CID 158285003
8-(2-Chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-(2-propan-2-ylphenyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione;2-[1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-2,6-dioxopurin-8-yl]oxybenzonitrile
CID 158307493
7-[(4-Chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)anilino]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-(cyclopentylmethoxy)-1-(3-hydroxypropyl)-3-methyl-7-propylpurine-2,6-dione;7-ethyl-1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-propan-2-yloxy-7-propylpurine-2,6-dione
CID 158476876
7-[(4-Chlorophenyl)methyl]-8-cyclohexyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-cyclopentyloxy-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[2-[3-(1,1-difluoroethoxy)phenoxy]ethoxy]-1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(2-methylpyrimidin-5-yl)methyl]purine-2,6-dione
CID 158862775
7-[(4-Chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-(cyclopropylmethyl)-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-(pyridin-3-ylmethyl)purine-2,6-dione;8-ethoxy-1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propan-2-yloxypurine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-7-(3-methylbutyl)-8-propoxypurine-2,6-dione
CID 158882810

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione (CID 158319041) is 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione is COc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(F)cc2)cc1.Cc1cccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)c1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccc(F)cc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(-c3ccccc3)c1)n2Cc1ccc(Cl)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1cccc(C(C)(F)F)c1)n2Cc1ccc(Cl)cn1.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione?
The InChIKey is GOPRQCOENBFYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClN5O3.C24H23F3N4O3.C23H22ClF2N5O3.C23H23FN4O3.C22H22ClN5O4.C22H22ClN5O3/c1-31-25-23(26(35)32(27(31)36)13-6-14-34)33(17-22-12-11-21(28)16-29-22)24(30-25)20-10-5-9-19(15-20)18-7-3-2-4-8-18;1-24(26,27)17-8-6-16(7-9-17)20-28-21-19(31(20)14-15-4-10-18(25)11-5-15)22(33)30(12-3-13-32)23(34)29(21)2;1-23(25,26)15-6-3-5-14(11-15)19-28-20-18(31(19)13-17-8-7-16(24)12-27-17)21(33)30(9-4-10-32)22(34)29(20)2;1-15-4-8-17(9-5-15)20-25-21-19(28(20)14-16-6-10-18(24)11-7-16)22(30)27(12-3-13-29)23(31)26(21)2;1-26-20-18(21(30)27(22(26)31)9-4-10-29)28(13-16-8-7-15(23)12-24-16)19(25-20)14-5-3-6-17(11-14)32-2;1-14-5-3-6-15(11-14)19-25-20-18(28(19)13-17-8-7-16(23)12-24-17)21(30)27(9-4-10-29)22(31)26(20)2/h2-5,7-12,15-16,34H,6,13-14,17H2,1H3;4-11,32H,3,12-14H2,1-2H3;3,5-8,11-12,32H,4,9-10,13H2,1-2H3;4-11,29H,3,12-14H2,1-2H3;3,5-8,11-12,29H,4,9-10,13H2,1-2H3;3,5-8,11-12,29H,4,9-10,13H2,1-2H3.
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione has a molecular weight of 2782.62 g/mol, XLogP of 16.95, 40 rotatable bonds, 6 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-pyridinyl)methyl]-8-[3-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-8-(3-methoxyphenyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenyl)purine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-phenylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenyl]-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione is sourced from PubChem (CID 158319041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).