7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione

C167H182ClF7N30O24S — CID 163614081

IUPAC7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione
SMILESC#Cc1ccc(Cn2c(-c3ccc(OC4CCC4)nc3)nc3c2c(=O)n(CCCO)c(=O)n3CC)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C2CC2)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(SC(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(Cl)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(F)cc1
InChIInChI=1S/C29H33N5O4.C28H32ClN5O4.C28H32FN5O4.C28H29N5O4.C27H28F3N5O4S.C27H28F3N5O4/c1-2-32-27-25(28(36)33(29(32)37)15-4-16-35)34(18-19-7-9-20(10-8-19)21-11-12-21)26(31-27)22-13-14-24(30-17-22)38-23-5-3-6-23;2*1-4-32-26-24(27(36)33(28(32)37)14-5-15-35)34(16-19-7-9-20(29)10-8-19)25(31-26)21-11-13-23(30-18(21)3)38-22-12-6-17(22)2;1-3-19-9-11-20(12-10-19)18-33-24-26(31(4-2)28(36)32(27(24)35)15-6-16-34)30-25(33)21-13-14-23(29-17-21)37-22-7-5-8-22;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-20(11-8-17)40-27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-19-5-3-6-19;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-19(11-8-17)27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-20-5-3-6-20/h7-10,13-14,17,21,23,35H,2-6,11-12,15-16,18H2,1H3;2*7-11,13,17,22,35H,4-6,12,14-16H2,1-3H3;1,9-14,17,22,34H,4-8,15-16,18H2,2H3;7-12,15,19,36H,2-6,13-14,16H2,1H3;7-12,15,20,36H,2-6,13-14,16H2,1H3
InChIKeyHIMKQEUKEJYEEP-UHFFFAOYSA-N
MW3193.98 g/mol
LogP22.21
Rot. Bonds56

About 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione (PubChem CID 163614081) has the molecular formula C167H182ClF7N30O24S and a molecular weight of 3193.98 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione
PubChem CID163614081
Molecular FormulaC167H182ClF7N30O24S
Molecular Weight3193.98 g/mol
Exact Mass3191.32
IUPAC Name7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione
SMILESC#Cc1ccc(Cn2c(-c3ccc(OC4CCC4)nc3)nc3c2c(=O)n(CCCO)c(=O)n3CC)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C2CC2)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(SC(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(Cl)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(F)cc1
InChIInChI=1S/C29H33N5O4.C28H32ClN5O4.C28H32FN5O4.C28H29N5O4.C27H28F3N5O4S.C27H28F3N5O4/c1-2-32-27-25(28(36)33(29(32)37)15-4-16-35)34(18-19-7-9-20(10-8-19)21-11-12-21)26(31-27)22-13-14-24(30-17-22)38-23-5-3-6-23;2*1-4-32-26-24(27(36)33(28(32)37)14-5-15-35)34(16-19-7-9-20(29)10-8-19)25(31-26)21-11-13-23(30-18(21)3)38-22-12-6-17(22)2;1-3-19-9-11-20(12-10-19)18-33-24-26(31(4-2)28(36)32(27(24)35)15-6-16-34)30-25(33)21-13-14-23(29-17-21)37-22-7-5-8-22;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-20(11-8-17)40-27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-19-5-3-6-19;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-19(11-8-17)27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-20-5-3-6-20/h7-10,13-14,17,21,23,35H,2-6,11-12,15-16,18H2,1H3;2*7-11,13,17,22,35H,4-6,12,14-16H2,1-3H3;1,9-14,17,22,34H,4-8,15-16,18H2,2H3;7-12,15,19,36H,2-6,13-14,16H2,1H3;7-12,15,20,36H,2-6,13-14,16H2,1H3
InChIKeyHIMKQEUKEJYEEP-UHFFFAOYSA-N
XLogP22.21
TPSA625.02 Ų
H-Bond Donors6
H-Bond Acceptors55
Rotatable Bonds56
Heavy Atoms230
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003193.98
LogP ≤ 522.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1055

Computed Properties (RDKit)

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

Analyze 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione (CID 163614081) is 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione is C#Cc1ccc(Cn2c(-c3ccc(OC4CCC4)nc3)nc3c2c(=O)n(CCCO)c(=O)n3CC)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(C2CC2)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3)nc1)n2Cc1ccc(SC(F)(F)F)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(Cl)cc1.CCn1c(=O)n(CCCO)c(=O)c2c1nc(-c1ccc(OC3CCC3C)nc1C)n2Cc1ccc(F)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione?
The InChIKey is HIMKQEUKEJYEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O4.C28H32ClN5O4.C28H32FN5O4.C28H29N5O4.C27H28F3N5O4S.C27H28F3N5O4/c1-2-32-27-25(28(36)33(29(32)37)15-4-16-35)34(18-19-7-9-20(10-8-19)21-11-12-21)26(31-27)22-13-14-24(30-17-22)38-23-5-3-6-23;2*1-4-32-26-24(27(36)33(28(32)37)14-5-15-35)34(16-19-7-9-20(29)10-8-19)25(31-26)21-11-13-23(30-18(21)3)38-22-12-6-17(22)2;1-3-19-9-11-20(12-10-19)18-33-24-26(31(4-2)28(36)32(27(24)35)15-6-16-34)30-25(33)21-13-14-23(29-17-21)37-22-7-5-8-22;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-20(11-8-17)40-27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-19-5-3-6-19;1-2-33-24-22(25(37)34(26(33)38)13-4-14-36)35(16-17-7-10-19(11-8-17)27(28,29)30)23(32-24)18-9-12-21(31-15-18)39-20-5-3-6-20/h7-10,13-14,17,21,23,35H,2-6,11-12,15-16,18H2,1H3;2*7-11,13,17,22,35H,4-6,12,14-16H2,1-3H3;1,9-14,17,22,34H,4-8,15-16,18H2,2H3;7-12,15,19,36H,2-6,13-14,16H2,1H3;7-12,15,20,36H,2-6,13-14,16H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione has a molecular weight of 3193.98 g/mol, XLogP of 22.21, 56 rotatable bonds, 6 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-7-[(4-cyclopropylphenyl)methyl]-3-ethyl-1-(3-hydroxypropyl)purine-2,6-dione;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-7-[(4-ethynylphenyl)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;8-(6-cyclobutyloxy-3-pyridinyl)-3-ethyl-1-(3-hydroxypropyl)-7-[[4-(trifluoromethylsulfanyl)phenyl]methyl]purine-2,6-dione;3-ethyl-7-[(4-fluorophenyl)methyl]-1-(3-hydroxypropyl)-8-[2-methyl-6-(2-methylcyclobutyl)oxy-3-pyridinyl]purine-2,6-dione is sourced from PubChem (CID 163614081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).