3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one

C23H21FN4O3S — CID 22518504

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one
SMILESCOc1ccc(CCn2c(SCc3ccccc3F)nc3nccnc3c2=O)cc1OC
InChIInChI=1S/C23H21FN4O3S/c1-30-18-8-7-15(13-19(18)31-2)9-12-28-22(29)20-21(26-11-10-25-20)27-23(28)32-14-16-5-3-4-6-17(16)24/h3-8,10-11,13H,9,12,14H2,1-2H3
InChIKeyCWSAJCUYBDBUNA-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.88
Rot. Bonds8

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one

3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one (PubChem CID 22518504) has the molecular formula C23H21FN4O3S and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one
PubChem CID22518504
Molecular FormulaC23H21FN4O3S
Molecular Weight452.51 g/mol
Exact Mass452.13
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one
SMILESCOc1ccc(CCn2c(SCc3ccccc3F)nc3nccnc3c2=O)cc1OC
InChIInChI=1S/C23H21FN4O3S/c1-30-18-8-7-15(13-19(18)31-2)9-12-28-22(29)20-21(26-11-10-25-20)27-23(28)32-14-16-5-3-4-6-17(16)24/h3-8,10-11,13H,9,12,14H2,1-2H3
InChIKeyCWSAJCUYBDBUNA-UHFFFAOYSA-N
XLogP3.88
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(2-fluorophenyl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]pteridin-4-one
CID 22518341
ethyl 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 4184781
2-ethylsulfanyl-3-[2-(3-fluorophenyl)ethyl]pteridin-4-one
CID 146271715
2-benzylsulfanyl-3-[2-(3,4-dimethoxyphenyl)ethyl]quinazolin-4-one
CID 41078081
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-nitrophenyl)methylsulfanyl]pyrido[2,3-d]pyrimidin-4-one
CID 46259888
2-ethylsulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271710
2-[2-(2-fluorophenyl)-2-oxoethyl]sulfanyl-3-(2-phenylethyl)pteridin-4-one
CID 146271731
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-dione
CID 41240794
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pyridine-3-carboxamide
CID 3519219
2-[(3-methoxyphenyl)methylsulfanyl]-3-(3-methylbutyl)pteridin-4-one
CID 22518483
2-[(3-fluorophenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518637
2-[(3-methoxyphenyl)methylsulfanyl]-3-[(4-methylphenyl)methyl]pteridin-4-one
CID 22518654

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one (CID 22518504) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one is COc1ccc(CCn2c(SCc3ccccc3F)nc3nccnc3c2=O)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one?
The InChIKey is CWSAJCUYBDBUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3S/c1-30-18-8-7-15(13-19(18)31-2)9-12-28-22(29)20-21(26-11-10-25-20)27-23(28)32-14-16-5-3-4-6-17(16)24/h3-8,10-11,13H,9,12,14H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one has a molecular weight of 452.51 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-fluorophenyl)methylsulfanyl]pteridin-4-one is sourced from PubChem (CID 22518504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).