2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol

C15H16N4O2S — CID 10543431

IUPAC2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol
SMILESOCCOCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C15H16N4O2S/c20-6-7-21-11-19-14-13(8-18-19)15(17-10-16-14)22-9-12-4-2-1-3-5-12/h1-5,8,10,20H,6-7,9,11H2
InChIKeyPIOCRQIQVPNSLU-UHFFFAOYSA-N
MW316.39 g/mol
LogP2.09
Rot. Bonds7

About 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol

2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol (PubChem CID 10543431) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol.

Molecular Properties

Compound Name2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol
PubChem CID10543431
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol
SMILESOCCOCn1ncc2c(SCc3ccccc3)ncnc21
InChIInChI=1S/C15H16N4O2S/c20-6-7-21-11-19-14-13(8-18-19)15(17-10-16-14)22-9-12-4-2-1-3-5-12/h1-5,8,10,20H,6-7,9,11H2
InChIKeyPIOCRQIQVPNSLU-UHFFFAOYSA-N
XLogP2.09
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[(2,6-dichlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 2045522
1-[(4-chlorophenyl)methyl]-4-[(4-chlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 16729540
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-benzyl-4-(cyclopropylmethylsulfanyl)pyrazolo[5,4-d]pyrimidine
CID 16729550
1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 2048750
2-[1-(2-hydroxyethyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-N-phenylacetamide
CID 701292
4-[(1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzonitrile
CID 16507685
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-1-(3,4-dichlorophenyl)ethanone
CID 3697462
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-[2-(difluoromethoxy)phenyl]acetamide
CID 112770726
1-(2-hydroxyethoxymethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135453822
2-(1-benzylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 4017402

Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol?
The IUPAC name of 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol (CID 10543431) is 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol.
What is the SMILES notation for 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol?
The canonical SMILES for 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol is OCCOCn1ncc2c(SCc3ccccc3)ncnc21.
What is the InChIKey of 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol?
The InChIKey is PIOCRQIQVPNSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c20-6-7-21-11-19-14-13(8-18-19)15(17-10-16-14)22-9-12-4-2-1-3-5-12/h1-5,8,10,20H,6-7,9,11H2.
What are the key properties of 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol?
2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol has a molecular weight of 316.39 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzylsulfanylpyrazolo[5,4-d]pyrimidin-1-yl)methoxy]ethanol is sourced from PubChem (CID 10543431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).