7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione

C133H148ClF12N29O30 — CID 159415124

IUPAC7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(C)nc1.CCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.CN1CCN(CCn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)CC1.Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)nc1.Cn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C25H27F2N5O5.C24H32F2N6O5.C24H25F2N5O5.C23H22ClF2N5O5.C19H22F2N4O5.C18H20F2N4O5/c1-4-30-21-20(22(34)31(24(30)35)11-6-12-33)32(15-17-10-9-16(2)28-14-17)23(29-21)36-18-7-5-8-19(13-18)37-25(3,26)27;1-24(25,26)37-18-7-4-6-17(16-18)36-22-27-20-19(21(34)32(8-5-15-33)23(35)29(20)3)31(22)14-13-30-11-9-28(2)10-12-30;1-15-8-9-16(13-27-15)14-31-19-20(29(3)23(34)30(21(19)33)10-5-11-32)28-22(31)35-17-6-4-7-18(12-17)36-24(2,25)26;1-23(25,26)36-16-6-3-5-15(11-16)35-21-28-19-18(31(21)13-14-7-8-17(24)27-12-14)20(33)30(9-4-10-32)22(34)29(19)2;1-4-24-14-15(23(3)18(28)25(16(14)27)9-6-10-26)22-17(24)29-12-7-5-8-13(11-12)30-19(2,20)21;1-18(19,20)29-12-7-4-6-11(10-12)28-16-21-14-13(22(16)2)15(26)24(8-5-9-25)17(27)23(14)3/h5,7-10,13-14,33H,4,6,11-12,15H2,1-3H3;4,6-7,16,33H,5,8-15H2,1-3H3;4,6-9,12-13,32H,5,10-11,14H2,1-3H3;3,5-8,11-12,32H,4,9-10,13H2,1-2H3;5,7-8,11,26H,4,6,9-10H2,1-3H3;4,6-7,10,25H,5,8-9H2,1-3H3
InChIKeyLPBIPDQEUBDQTG-UHFFFAOYSA-N
MW2896.25 g/mol
LogP14.26
Rot. Bonds53

About 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione

7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione (PubChem CID 159415124) has the molecular formula C133H148ClF12N29O30 and a molecular weight of 2896.25 g/mol. Its IUPAC name is 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione
PubChem CID159415124
Molecular FormulaC133H148ClF12N29O30
Molecular Weight2896.25 g/mol
Exact Mass2894.04
IUPAC Name7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione
SMILESCCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(C)nc1.CCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.CN1CCN(CCn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)CC1.Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)nc1.Cn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C25H27F2N5O5.C24H32F2N6O5.C24H25F2N5O5.C23H22ClF2N5O5.C19H22F2N4O5.C18H20F2N4O5/c1-4-30-21-20(22(34)31(24(30)35)11-6-12-33)32(15-17-10-9-16(2)28-14-17)23(29-21)36-18-7-5-8-19(13-18)37-25(3,26)27;1-24(25,26)37-18-7-4-6-17(16-18)36-22-27-20-19(21(34)32(8-5-15-33)23(35)29(20)3)31(22)14-13-30-11-9-28(2)10-12-30;1-15-8-9-16(13-27-15)14-31-19-20(29(3)23(34)30(21(19)33)10-5-11-32)28-22(31)35-17-6-4-7-18(12-17)36-24(2,25)26;1-23(25,26)36-16-6-3-5-15(11-16)35-21-28-19-18(31(21)13-14-7-8-17(24)27-12-14)20(33)30(9-4-10-32)22(34)29(19)2;1-4-24-14-15(23(3)18(28)25(16(14)27)9-6-10-26)22-17(24)29-12-7-5-8-13(11-12)30-19(2,20)21;1-18(19,20)29-12-7-4-6-11(10-12)28-16-21-14-13(22(16)2)15(26)24(8-5-9-25)17(27)23(14)3/h5,7-10,13-14,33H,4,6,11-12,15H2,1-3H3;4,6-7,16,33H,5,8-15H2,1-3H3;4,6-9,12-13,32H,5,10-11,14H2,1-3H3;3,5-8,11-12,32H,4,9-10,13H2,1-2H3;5,7-8,11,26H,4,6,9-10H2,1-3H3;4,6-7,10,25H,5,8-9H2,1-3H3
InChIKeyLPBIPDQEUBDQTG-UHFFFAOYSA-N
XLogP14.26
TPSA648.21 Ų
H-Bond Donors6
H-Bond Acceptors59
Rotatable Bonds53
Heavy Atoms205
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002896.25
LogP ≤ 514.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1059

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(6-Chloropyridin-3-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90403027
7-[(4-Chloropyridin-3-yl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 122459037
7-[(6-Chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 130445691
7-[(5-Chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 130446009
1-butyl-7-[(5-chloro-2-pyridinyl)methyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione;3-butyl-1-methyl-6-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;5-chloro-2-(chloromethyl)pyridine;7-[(5-chloro-2-pyridinyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione
CID 157053391
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-bromo-7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methylpurine-2,6-dione;8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;2-chloro-N,N-dimethylethanamine;bis(7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[2-[3-(trifluoromethoxy)phenoxy]ethoxy]purine-2,6-dione);2-[3-(trifluoromethoxy)phenoxy]ethanol
CID 157511648
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
1-(chloromethyl)-4-methylbenzene;1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]-3-propyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(3-hydroxypropyl)-1-propyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 157907358
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
2-(chloromethyl)-5-methylpyridine;1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-7-[(5-methyl-2-pyridinyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-[2-(1-hydroxycyclopropyl)ethyl]-1-methyl-6-[3-(trifluoromethoxy)phenoxy]-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 158114704
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

Frequently Asked Questions

What is the IUPAC name of 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione?
The IUPAC name of 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione (CID 159415124) is 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione.
What is the SMILES notation for 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione?
The canonical SMILES for 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione is CCn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(C)nc1.CCn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.CN1CCN(CCn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)CC1.Cc1ccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)cn1.Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)nc1.Cn1c(Oc2cccc(OC(C)(F)F)c2)nc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione?
The InChIKey is LPBIPDQEUBDQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O5.C24H32F2N6O5.C24H25F2N5O5.C23H22ClF2N5O5.C19H22F2N4O5.C18H20F2N4O5/c1-4-30-21-20(22(34)31(24(30)35)11-6-12-33)32(15-17-10-9-16(2)28-14-17)23(29-21)36-18-7-5-8-19(13-18)37-25(3,26)27;1-24(25,26)37-18-7-4-6-17(16-18)36-22-27-20-19(21(34)32(8-5-15-33)23(35)29(20)3)31(22)14-13-30-11-9-28(2)10-12-30;1-15-8-9-16(13-27-15)14-31-19-20(29(3)23(34)30(21(19)33)10-5-11-32)28-22(31)35-17-6-4-7-18(12-17)36-24(2,25)26;1-23(25,26)36-16-6-3-5-15(11-16)35-21-28-19-18(31(21)13-14-7-8-17(24)27-12-14)20(33)30(9-4-10-32)22(34)29(19)2;1-4-24-14-15(23(3)18(28)25(16(14)27)9-6-10-26)22-17(24)29-12-7-5-8-13(11-12)30-19(2,20)21;1-18(19,20)29-12-7-4-6-11(10-12)28-16-21-14-13(22(16)2)15(26)24(8-5-9-25)17(27)23(14)3/h5,7-10,13-14,33H,4,6,11-12,15H2,1-3H3;4,6-7,16,33H,5,8-15H2,1-3H3;4,6-9,12-13,32H,5,10-11,14H2,1-3H3;3,5-8,11-12,32H,4,9-10,13H2,1-2H3;5,7-8,11,26H,4,6,9-10H2,1-3H3;4,6-7,10,25H,5,8-9H2,1-3H3.
What are the key properties of 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione?
7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione has a molecular weight of 2896.25 g/mol, XLogP of 14.26, 53 rotatable bonds, 6 hydrogen bond donors, and 59 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-3-pyridinyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-ethyl-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-3-ethyl-1-(3-hydroxypropyl)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3,7-dimethylpurine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[2-(4-methylpiperazin-1-yl)ethyl]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methyl-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione is sourced from PubChem (CID 159415124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).