7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione

C20H18FN5O2S — CID 656259

IUPAC7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C20H18FN5O2S/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-5-7-15(21)8-6-13)19(23-17)29-12-14-4-3-9-22-10-14/h3-10H,11-12H2,1-2H3
InChIKeyGPISGNSHSLFUFB-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.31
Rot. Bonds5

About 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione

7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (PubChem CID 656259) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
PubChem CID656259
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C20H18FN5O2S/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-5-7-15(21)8-6-13)19(23-17)29-12-14-4-3-9-22-10-14/h3-10H,11-12H2,1-2H3
InChIKeyGPISGNSHSLFUFB-UHFFFAOYSA-N
XLogP2.31
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The IUPAC name of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione (CID 656259) is 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The canonical SMILES for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione is Cn1c(=O)c2c(nc(SCc3cccnc3)n2Cc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
The InChIKey is GPISGNSHSLFUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-24-17-16(18(27)25(2)20(24)28)26(11-13-5-7-15(21)8-6-13)19(23-17)29-12-14-4-3-9-22-10-14/h3-10H,11-12H2,1-2H3.
What are the key properties of 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione?
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione has a molecular weight of 411.46 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(pyridin-3-ylmethylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 656259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).