2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

C11H17N5S — CID 117101497

IUPAC2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCSc1nc2c(c(N3CCNCC3)n1)CNC2
InChIInChI=1S/C11H17N5S/c1-17-11-14-9-7-13-6-8(9)10(15-11)16-4-2-12-3-5-16/h12-13H,2-7H2,1H3
InChIKeyTULWWWPRBRHDMO-UHFFFAOYSA-N
MW251.36 g/mol
LogP0.21
Rot. Bonds2

About 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (PubChem CID 117101497) has the molecular formula C11H17N5S and a molecular weight of 251.36 g/mol. Its IUPAC name is 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.

Molecular Properties

Compound Name2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
PubChem CID117101497
Molecular FormulaC11H17N5S
Molecular Weight251.36 g/mol
Exact Mass251.12
IUPAC Name2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine
SMILESCSc1nc2c(c(N3CCNCC3)n1)CNC2
InChIInChI=1S/C11H17N5S/c1-17-11-14-9-7-13-6-8(9)10(15-11)16-4-2-12-3-5-16/h12-13H,2-7H2,1H3
InChIKeyTULWWWPRBRHDMO-UHFFFAOYSA-N
XLogP0.21
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.36
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The IUPAC name of 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine (CID 117101497) is 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine.
What is the SMILES notation for 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The canonical SMILES for 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is CSc1nc2c(c(N3CCNCC3)n1)CNC2.
What is the InChIKey of 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
The InChIKey is TULWWWPRBRHDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5S/c1-17-11-14-9-7-13-6-8(9)10(15-11)16-4-2-12-3-5-16/h12-13H,2-7H2,1H3.
What are the key properties of 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine?
2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine has a molecular weight of 251.36 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-piperazin-1-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine is sourced from PubChem (CID 117101497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).