2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

C22H19F2N3O3S — CID 118348194

IUPAC2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(SC)c3C2=O)c(OC)c1
InChIInChI=1S/C22H19F2N3O3S/c1-29-13-8-7-12(17(9-13)30-2)10-27-11-16-19(22(27)28)21(31-3)26-20(25-16)18-14(23)5-4-6-15(18)24/h4-9H,10-11H2,1-3H3
InChIKeyLGKGIKUHHRRADW-UHFFFAOYSA-N
MW443.48 g/mol
LogP4.32
Rot. Bonds6

About 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one

2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 118348194) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID118348194
Molecular FormulaC22H19F2N3O3S
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC Name2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCOc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(SC)c3C2=O)c(OC)c1
InChIInChI=1S/C22H19F2N3O3S/c1-29-13-8-7-12(17(9-13)30-2)10-27-11-16-19(22(27)28)21(31-3)26-20(25-16)18-14(23)5-4-6-15(18)24/h4-9H,10-11H2,1-3H3
InChIKeyLGKGIKUHHRRADW-UHFFFAOYSA-N
XLogP4.32
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 118348194) is 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is COc1ccc(CN2Cc3nc(-c4c(F)cccc4F)nc(SC)c3C2=O)c(OC)c1.
What is the InChIKey of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is LGKGIKUHHRRADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c1-29-13-8-7-12(17(9-13)30-2)10-27-11-16-19(22(27)28)21(31-3)26-20(25-16)18-14(23)5-4-6-15(18)24/h4-9H,10-11H2,1-3H3.
What are the key properties of 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 443.48 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-6-[(2,4-dimethoxyphenyl)methyl]-4-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 118348194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).