2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C16H26N4O2S2 — CID 177203353

IUPAC2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc2c(c(N3CCCC(C)(OS(C)(C)C)C3)n1)C(=O)NC2
InChIInChI=1S/C16H26N4O2S2/c1-16(22-24(3,4)5)7-6-8-20(10-16)13-12-11(9-17-14(12)21)18-15(19-13)23-2/h6-10H2,1-5H3,(H,17,21)
InChIKeyUPEDIWIEPCSEDX-UHFFFAOYSA-N
MW370.54 g/mol
LogP2.43
Rot. Bonds4

About 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 177203353) has the molecular formula C16H26N4O2S2 and a molecular weight of 370.54 g/mol. Its IUPAC name is 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID177203353
Molecular FormulaC16H26N4O2S2
Molecular Weight370.54 g/mol
Exact Mass370.15
IUPAC Name2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESCSc1nc2c(c(N3CCCC(C)(OS(C)(C)C)C3)n1)C(=O)NC2
InChIInChI=1S/C16H26N4O2S2/c1-16(22-24(3,4)5)7-6-8-20(10-16)13-12-11(9-17-14(12)21)18-15(19-13)23-2/h6-10H2,1-5H3,(H,17,21)
InChIKeyUPEDIWIEPCSEDX-UHFFFAOYSA-N
XLogP2.43
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.54
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 177203353) is 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is CSc1nc2c(c(N3CCCC(C)(OS(C)(C)C)C3)n1)C(=O)NC2.
What is the InChIKey of 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is UPEDIWIEPCSEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2/c1-16(22-24(3,4)5)7-6-8-20(10-16)13-12-11(9-17-14(12)21)18-15(19-13)23-2/h6-10H2,1-5H3,(H,17,21).
What are the key properties of 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 370.54 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-[3-methyl-3-(trimethyl-λ4-sulfanyl)oxypiperidin-1-yl]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 177203353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).