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

C141H146Cl2F6N28O20 — CID 159598438

IUPAC7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C(C)(F)F)cc1)n2Cc1ccc(C)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C)c(F)c1)n2Cc1ccc(C)cc1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1.Cc1ccc(Cn2c(-c3ccccc3C)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cc1ccc(Cn2c(-c3ccccc3F)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C26H28F2N4O4.C25H27FN4O4.C23H22ClF2N5O3.C23H25N5O3.C22H22ClN5O3.C22H22FN5O3/c1-4-30-22-21(23(34)31(25(30)35)14-5-15-33)32(16-18-8-6-17(2)7-9-18)24(29-22)36-20-12-10-19(11-13-20)26(3,27)28;1-4-28-22-21(23(32)29(25(28)33)12-5-13-31)30(15-18-9-6-16(2)7-10-18)24(27-22)34-19-11-8-17(3)20(26)14-19;1-23(25,26)15-6-4-14(5-7-15)19-28-20-18(31(19)13-17-9-8-16(24)12-27-17)21(33)30(10-3-11-32)22(34)29(20)2;1-15-9-10-17(24-13-15)14-28-19-21(25-20(28)18-8-5-4-7-16(18)2)26(3)23(31)27(22(19)30)11-6-12-29;1-14-4-6-15(7-5-14)19-25-20-18(28(19)13-17-9-8-16(23)12-24-17)21(30)27(10-3-11-29)22(31)26(20)2;1-14-8-9-15(24-12-14)13-28-18-20(25-19(28)16-6-3-4-7-17(16)23)26(2)22(31)27(21(18)30)10-5-11-29/h6-13,33H,4-5,14-16H2,1-3H3;6-11,14,31H,4-5,12-13,15H2,1-3H3;4-9,12,32H,3,10-11,13H2,1-2H3;4-5,7-10,13,29H,6,11-12,14H2,1-3H3;4-9,12,29H,3,10-11,13H2,1-2H3;3-4,6-9,12,29H,5,10-11,13H2,1-2H3
InChIKeyMLDOHPWHCSXLPS-UHFFFAOYSA-N
MW2737.79 g/mol
LogP16.73
Rot. Bonds42

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

7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione (PubChem CID 159598438) has the molecular formula C141H146Cl2F6N28O20 and a molecular weight of 2737.79 g/mol. Its IUPAC name is 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione
PubChem CID159598438
Molecular FormulaC141H146Cl2F6N28O20
Molecular Weight2737.79 g/mol
Exact Mass2735.05
IUPAC Name7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C(C)(F)F)cc1)n2Cc1ccc(C)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C)c(F)c1)n2Cc1ccc(C)cc1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1.Cc1ccc(Cn2c(-c3ccccc3C)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cc1ccc(Cn2c(-c3ccccc3F)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccc(Cl)cn1
InChIInChI=1S/C26H28F2N4O4.C25H27FN4O4.C23H22ClF2N5O3.C23H25N5O3.C22H22ClN5O3.C22H22FN5O3/c1-4-30-22-21(23(34)31(25(30)35)14-5-15-33)32(16-18-8-6-17(2)7-9-18)24(29-22)36-20-12-10-19(11-13-20)26(3,27)28;1-4-28-22-21(23(32)29(25(28)33)12-5-13-31)30(15-18-9-6-16(2)7-10-18)24(27-22)34-19-11-8-17(3)20(26)14-19;1-23(25,26)15-6-4-14(5-7-15)19-28-20-18(31(19)13-17-9-8-16(24)12-27-17)21(33)30(10-3-11-32)22(34)29(20)2;1-15-9-10-17(24-13-15)14-28-19-21(25-20(28)18-8-5-4-7-16(18)2)26(3)23(31)27(22(19)30)11-6-12-29;1-14-4-6-15(7-5-14)19-25-20-18(28(19)13-17-9-8-16(23)12-24-17)21(30)27(10-3-11-29)22(31)26(20)2;1-14-8-9-15(24-12-14)13-28-18-20(25-19(28)16-6-3-4-7-17(16)23)26(2)22(31)27(21(18)30)10-5-11-29/h6-13,33H,4-5,14-16H2,1-3H3;6-11,14,31H,4-5,12-13,15H2,1-3H3;4-9,12,32H,3,10-11,13H2,1-2H3;4-5,7-10,13,29H,6,11-12,14H2,1-3H3;4-9,12,29H,3,10-11,13H2,1-2H3;3-4,6-9,12,29H,5,10-11,13H2,1-2H3
InChIKeyMLDOHPWHCSXLPS-UHFFFAOYSA-N
XLogP16.73
TPSA562.32 Ų
H-Bond Donors6
H-Bond Acceptors48
Rotatable Bonds42
Heavy Atoms197
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002737.79
LogP ≤ 516.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1048

Analyze 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]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-(3,4-Dichlorophenyl)-7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(diethylamino)ethyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione;7-[2-(diethylamino)ethyl]-8-(4-methoxyphenyl)-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-(2-piperidin-1-ylethyl)purine-2,6-dione;7-[2-[di(propan-2-yl)amino]ethyl]-1,3-dimethylpurine-2,6-dione;1,3,8-trimethyl-7-(2-piperidin-1-ylethyl)purine-2,6-dione
CID 157197356
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
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
14-Chloro-10-[2-(4-methoxyphenyl)ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;14-chloro-10-[2-[4-(trifluoromethyl)phenyl]ethyl]-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraene;10-[2-(4-fluorophenyl)ethyl]-14-methyl-6,10,12,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraene;14-methyl-10-(2-phenylethyl)-6,10,12,15-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11,13,15-tetraene
CID 157963397
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-[(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
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

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?
The IUPAC name of 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione (CID 159598438) is 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?
The canonical SMILES for 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C(C)(F)F)cc1)n2Cc1ccc(C)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1ccc(C)c(F)c1)n2Cc1ccc(C)cc1.Cc1ccc(-c2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cn2)cc1.Cc1ccc(Cn2c(-c3ccccc3C)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cc1ccc(Cn2c(-c3ccccc3F)nc3c2c(=O)n(CCCO)c(=O)n3C)nc1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(C(C)(F)F)cc1)n2Cc1ccc(Cl)cn1.
What is the InChIKey of 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?
The InChIKey is MLDOHPWHCSXLPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O4.C25H27FN4O4.C23H22ClF2N5O3.C23H25N5O3.C22H22ClN5O3.C22H22FN5O3/c1-4-30-22-21(23(34)31(25(30)35)14-5-15-33)32(16-18-8-6-17(2)7-9-18)24(29-22)36-20-12-10-19(11-13-20)26(3,27)28;1-4-28-22-21(23(32)29(25(28)33)12-5-13-31)30(15-18-9-6-16(2)7-10-18)24(27-22)34-19-11-8-17(3)20(26)14-19;1-23(25,26)15-6-4-14(5-7-15)19-28-20-18(31(19)13-17-9-8-16(24)12-27-17)21(33)30(10-3-11-32)22(34)29(20)2;1-15-9-10-17(24-13-15)14-28-19-21(25-20(28)18-8-5-4-7-16(18)2)26(3)23(31)27(22(19)30)11-6-12-29;1-14-4-6-15(7-5-14)19-25-20-18(28(19)13-17-9-8-16(23)12-24-17)21(30)27(10-3-11-29)22(31)26(20)2;1-14-8-9-15(24-12-14)13-28-18-20(25-19(28)16-6-3-4-7-17(16)23)26(2)22(31)27(21(18)30)10-5-11-29/h6-13,33H,4-5,14-16H2,1-3H3;6-11,14,31H,4-5,12-13,15H2,1-3H3;4-9,12,32H,3,10-11,13H2,1-2H3;4-5,7-10,13,29H,6,11-12,14H2,1-3H3;4-9,12,29H,3,10-11,13H2,1-2H3;3-4,6-9,12,29H,5,10-11,13H2,1-2H3.
What are the key properties of 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione?
7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione has a molecular weight of 2737.79 g/mol, XLogP of 16.73, 42 rotatable bonds, 6 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chloro-2-pyridinyl)methyl]-8-[4-(1,1-difluoroethyl)phenyl]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(4-methylphenyl)purine-2,6-dione;8-[4-(1,1-difluoroethyl)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;3-ethyl-8-(3-fluoro-4-methylphenoxy)-1-(3-hydroxypropyl)-7-[(4-methylphenyl)methyl]purine-2,6-dione;8-(2-fluorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione;1-(3-hydroxypropyl)-3-methyl-8-(2-methylphenyl)-7-[(5-methyl-2-pyridinyl)methyl]purine-2,6-dione is sourced from PubChem (CID 159598438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).