2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one

C25H27F3N4O5 — CID 144761942

IUPAC2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one
SMILESCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2C(=O)N(CCCO)C(C)(O)N3C)cc1
InChIInChI=1S/C25H27F3N4O5/c1-16-8-10-17(11-9-16)15-31-20-21(30(3)24(2,35)32(22(20)34)12-5-13-33)29-23(31)36-18-6-4-7-19(14-18)37-25(26,27)28/h4,6-11,14,33,35H,5,12-13,15H2,1-3H3
InChIKeyFVSPOIKFERAGRS-UHFFFAOYSA-N
MW520.51 g/mol
LogP3.87
Rot. Bonds8

About 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one

2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one (PubChem CID 144761942) has the molecular formula C25H27F3N4O5 and a molecular weight of 520.51 g/mol. Its IUPAC name is 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one.

Molecular Properties

Compound Name2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one
PubChem CID144761942
Molecular FormulaC25H27F3N4O5
Molecular Weight520.51 g/mol
Exact Mass520.19
IUPAC Name2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one
SMILESCc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2C(=O)N(CCCO)C(C)(O)N3C)cc1
InChIInChI=1S/C25H27F3N4O5/c1-16-8-10-17(11-9-16)15-31-20-21(30(3)24(2,35)32(22(20)34)12-5-13-33)29-23(31)36-18-6-4-7-19(14-18)37-25(26,27)28/h4,6-11,14,33,35H,5,12-13,15H2,1-3H3
InChIKeyFVSPOIKFERAGRS-UHFFFAOYSA-N
XLogP3.87
TPSA100.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one?
The IUPAC name of 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one (CID 144761942) is 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one.
What is the SMILES notation for 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one?
The canonical SMILES for 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one is Cc1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2C(=O)N(CCCO)C(C)(O)N3C)cc1.
What is the InChIKey of 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one?
The InChIKey is FVSPOIKFERAGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5/c1-16-8-10-17(11-9-16)15-31-20-21(30(3)24(2,35)32(22(20)34)12-5-13-33)29-23(31)36-18-6-4-7-19(14-18)37-25(26,27)28/h4,6-11,14,33,35H,5,12-13,15H2,1-3H3.
What are the key properties of 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one?
2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one has a molecular weight of 520.51 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-hydroxypropyl)-2,3-dimethyl-7-[(4-methylphenyl)methyl]-8-[3-(trifluoromethoxy)phenoxy]purin-6-one is sourced from PubChem (CID 144761942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).