3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione

C24H23F3N4O4 — CID 171772549

IUPAC3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione
SMILESCc1ccc(COc2ccc(-c3nc4c(c(=O)[nH]c(=O)n4CC(CO)C(F)F)n3C)cc2F)cc1
InChIInChI=1S/C24H23F3N4O4/c1-13-3-5-14(6-4-13)12-35-18-8-7-15(9-17(18)25)21-28-22-19(30(21)2)23(33)29-24(34)31(22)10-16(11-32)20(26)27/h3-9,16,20,32H,10-12H2,1-2H3,(H,29,33,34)
InChIKeyMDYQNPFAZQYLGN-UHFFFAOYSA-N
MW488.47 g/mol
LogP2.99
Rot. Bonds8

About 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione

3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione (PubChem CID 171772549) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione
PubChem CID171772549
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione
SMILESCc1ccc(COc2ccc(-c3nc4c(c(=O)[nH]c(=O)n4CC(CO)C(F)F)n3C)cc2F)cc1
InChIInChI=1S/C24H23F3N4O4/c1-13-3-5-14(6-4-13)12-35-18-8-7-15(9-17(18)25)21-28-22-19(30(21)2)23(33)29-24(34)31(22)10-16(11-32)20(26)27/h3-9,16,20,32H,10-12H2,1-2H3,(H,29,33,34)
InChIKeyMDYQNPFAZQYLGN-UHFFFAOYSA-N
XLogP2.99
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione (CID 171772549) is 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione is Cc1ccc(COc2ccc(-c3nc4c(c(=O)[nH]c(=O)n4CC(CO)C(F)F)n3C)cc2F)cc1.
What is the InChIKey of 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione?
The InChIKey is MDYQNPFAZQYLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c1-13-3-5-14(6-4-13)12-35-18-8-7-15(9-17(18)25)21-28-22-19(30(21)2)23(33)29-24(34)31(22)10-16(11-32)20(26)27/h3-9,16,20,32H,10-12H2,1-2H3,(H,29,33,34).
What are the key properties of 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione?
3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione has a molecular weight of 488.47 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 171772549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).