7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione

C26H27ClF2N4O6 — CID 123162890

IUPAC7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione
SMILESCOC(CO)Cn1c(=O)c2c(nc(Oc3cccc(OC(C)C(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C26H27ClF2N4O6/c1-15(22(28)29)38-18-5-4-6-19(11-18)39-25-30-23-21(32(25)12-16-7-9-17(27)10-8-16)24(35)33(26(36)31(23)2)13-20(14-34)37-3/h4-11,15,20,22,34H,12-14H2,1-3H3
InChIKeyPELZNVAIBCYWGE-UHFFFAOYSA-N
MW564.97 g/mol
LogP3.43
Rot. Bonds11

About 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione (PubChem CID 123162890) has the molecular formula C26H27ClF2N4O6 and a molecular weight of 564.97 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione
PubChem CID123162890
Molecular FormulaC26H27ClF2N4O6
Molecular Weight564.97 g/mol
Exact Mass564.16
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione
SMILESCOC(CO)Cn1c(=O)c2c(nc(Oc3cccc(OC(C)C(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C26H27ClF2N4O6/c1-15(22(28)29)38-18-5-4-6-19(11-18)39-25-30-23-21(32(25)12-16-7-9-17(27)10-8-16)24(35)33(26(36)31(23)2)13-20(14-34)37-3/h4-11,15,20,22,34H,12-14H2,1-3H3
InChIKeyPELZNVAIBCYWGE-UHFFFAOYSA-N
XLogP3.43
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.97
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
HC-070
CID 85473309
8-(benzylamino)-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 980714
8-(benzylamino)-7-(2-hydroxy-3-(o-tolyloxy)propyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 3126093
8-(1,3-Benzodioxol-5-yloxy)-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 1307809
Example 319 [WO2014143799]
CID 90403462
8-(azepan-1-yl)-7-(3-(4-chlorophenoxy)-2-hydroxypropyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 659113
7-(2-hydroxy-3-phenoxypropyl)-3-methyl-8-[(2-phenylethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
CID 659305
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 981025
1-[(2-Chlorophenyl)methyl]-8-(4-fluorophenoxy)-3,7-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3691584
8-(4-chlorophenoxy)-1-(4-fluorobenzyl)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4258584
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-hydroxyethyl)(phenylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 1399580

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione (CID 123162890) is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione is COC(CO)Cn1c(=O)c2c(nc(Oc3cccc(OC(C)C(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is PELZNVAIBCYWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O6/c1-15(22(28)29)38-18-5-4-6-19(11-18)39-25-30-23-21(32(25)12-16-7-9-17(27)10-8-16)24(35)33(26(36)31(23)2)13-20(14-34)37-3/h4-11,15,20,22,34H,12-14H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 564.97 g/mol, XLogP of 3.43, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoropropan-2-yloxy)phenoxy]-1-(3-hydroxy-2-methoxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 123162890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).