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

C25H25ClF2N4O6 — CID 130445790

IUPAC7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione
SMILESCOCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H25ClF2N4O6/c1-25(27,28)38-19-6-4-5-18(11-19)37-23-29-21-20(31(23)12-15-7-9-16(26)10-8-15)22(34)32(24(35)30(21)2)13-17(33)14-36-3/h4-11,17,33H,12-14H2,1-3H3
InChIKeyHDKCMNKEAQUTHH-UHFFFAOYSA-N
MW550.95 g/mol
LogP3.39
Rot. Bonds10

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

7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione (PubChem CID 130445790) has the molecular formula C25H25ClF2N4O6 and a molecular weight of 550.95 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione
PubChem CID130445790
Molecular FormulaC25H25ClF2N4O6
Molecular Weight550.95 g/mol
Exact Mass550.14
IUPAC Name7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione
SMILESCOCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C25H25ClF2N4O6/c1-25(27,28)38-19-6-4-5-18(11-19)37-23-29-21-20(31(23)12-15-7-9-16(26)10-8-15)22(34)32(24(35)30(21)2)13-17(33)14-36-3/h4-11,17,33H,12-14H2,1-3H3
InChIKeyHDKCMNKEAQUTHH-UHFFFAOYSA-N
XLogP3.39
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.95
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione (CID 130445790) is 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione is COCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione?
The InChIKey is HDKCMNKEAQUTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4O6/c1-25(27,28)38-19-6-4-5-18(11-19)37-23-29-21-20(31(23)12-15-7-9-16(26)10-8-15)22(34)32(24(35)30(21)2)13-17(33)14-36-3/h4-11,17,33H,12-14H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione?
7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione has a molecular weight of 550.95 g/mol, XLogP of 3.39, 10 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-difluoroethoxy)phenoxy]-1-(2-hydroxy-3-methoxypropyl)-3-methylpurine-2,6-dione is sourced from PubChem (CID 130445790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).