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

C13H15F2N3OS — CID 166884810

IUPAC6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)CN(C1CCC(F)(F)CC1)C2=O
InChIInChI=1S/C13H15F2N3OS/c1-20-12-16-6-9-10(17-12)7-18(11(9)19)8-2-4-13(14,15)5-3-8/h6,8H,2-5,7H2,1H3
InChIKeyNAHZCRMPTDYFEQ-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.73
Rot. Bonds2

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

6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 166884810) has the molecular formula C13H15F2N3OS and a molecular weight of 299.35 g/mol. Its IUPAC name is 6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
PubChem CID166884810
Molecular FormulaC13H15F2N3OS
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1ncc2c(n1)CN(C1CCC(F)(F)CC1)C2=O
InChIInChI=1S/C13H15F2N3OS/c1-20-12-16-6-9-10(17-12)7-18(11(9)19)8-2-4-13(14,15)5-3-8/h6,8H,2-5,7H2,1H3
InChIKeyNAHZCRMPTDYFEQ-UHFFFAOYSA-N
XLogP2.73
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one (CID 166884810) is 6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is CSc1ncc2c(n1)CN(C1CCC(F)(F)CC1)C2=O.
What is the InChIKey of 6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is NAHZCRMPTDYFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N3OS/c1-20-12-16-6-9-10(17-12)7-18(11(9)19)8-2-4-13(14,15)5-3-8/h6,8H,2-5,7H2,1H3.
What are the key properties of 6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one?
6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 299.35 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,4-difluorocyclohexyl)-2-methylsulfanyl-7H-pyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 166884810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).