2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one

C12H14N4OS — CID 47138647

IUPAC2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one
SMILESCn1ncc2c(SC3CCCCC3=O)ncnc21
InChIInChI=1S/C12H14N4OS/c1-16-11-8(6-15-16)12(14-7-13-11)18-10-5-3-2-4-9(10)17/h6-7,10H,2-5H2,1H3
InChIKeyGMUZYNFYSKQPOQ-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.97
Rot. Bonds2

About 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one

2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one (PubChem CID 47138647) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one
PubChem CID47138647
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one
SMILESCn1ncc2c(SC3CCCCC3=O)ncnc21
InChIInChI=1S/C12H14N4OS/c1-16-11-8(6-15-16)12(14-7-13-11)18-10-5-3-2-4-9(10)17/h6-7,10H,2-5H2,1H3
InChIKeyGMUZYNFYSKQPOQ-UHFFFAOYSA-N
XLogP1.97
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one?
The IUPAC name of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one (CID 47138647) is 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one.
What is the SMILES notation for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one?
The canonical SMILES for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one is Cn1ncc2c(SC3CCCCC3=O)ncnc21.
What is the InChIKey of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one?
The InChIKey is GMUZYNFYSKQPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c1-16-11-8(6-15-16)12(14-7-13-11)18-10-5-3-2-4-9(10)17/h6-7,10H,2-5H2,1H3.
What are the key properties of 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one?
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one has a molecular weight of 262.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylcyclohexan-1-one is sourced from PubChem (CID 47138647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).