methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate

C15H14N4O2S — CID 42103959

IUPACmethyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C15H14N4O2S/c1-19-13-12(7-18-19)14(17-9-16-13)22-8-10-3-5-11(6-4-10)15(20)21-2/h3-7,9H,8H2,1-2H3
InChIKeyOQBXFPPDWMEEJO-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.44
Rot. Bonds4

About methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate

methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate (PubChem CID 42103959) has the molecular formula C15H14N4O2S and a molecular weight of 314.37 g/mol. Its IUPAC name is methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
PubChem CID42103959
Molecular FormulaC15H14N4O2S
Molecular Weight314.37 g/mol
Exact Mass314.08
IUPAC Namemethyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2ncnc3c2cnn3C)cc1
InChIInChI=1S/C15H14N4O2S/c1-19-13-12(7-18-19)14(17-9-16-13)22-8-10-3-5-11(6-4-10)15(20)21-2/h3-7,9H,8H2,1-2H3
InChIKeyOQBXFPPDWMEEJO-UHFFFAOYSA-N
XLogP2.44
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103948
1-methyl-4-[[3-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103987
1-(4-ethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319758
methyl 4-[(3-ethyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylmethyl]benzoate
CID 43955344
N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104675
N-(1-methoxypropan-2-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 46694718
N-[1-[4-(2-methylpropyl)phenyl]ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 51319810
N'-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetyl]furan-2-carbohydrazide
CID 17442210
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24669493
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile
CID 42103954
N-[(1R)-1-(furan-2-yl)ethyl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42106676
1-(4-fluorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319792

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate (CID 42103959) is methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2ncnc3c2cnn3C)cc1.
What is the InChIKey of methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate?
The InChIKey is OQBXFPPDWMEEJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2S/c1-19-13-12(7-18-19)14(17-9-16-13)22-8-10-3-5-11(6-4-10)15(20)21-2/h3-7,9H,8H2,1-2H3.
What are the key properties of methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate?
methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate has a molecular weight of 314.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 42103959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).