4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine

C13H17ClN4O2S — CID 72720923

IUPAC4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(Cl)c2cnn(CCOC3CCCCO3)c2n1
InChIInChI=1S/C13H17ClN4O2S/c1-21-13-16-11(14)9-8-15-18(12(9)17-13)5-7-20-10-4-2-3-6-19-10/h8,10H,2-7H2,1H3
InChIKeyIRHOJBFPOAMGTI-UHFFFAOYSA-N
MW328.83 g/mol
LogP2.74
Rot. Bonds5

About 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine

4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine (PubChem CID 72720923) has the molecular formula C13H17ClN4O2S and a molecular weight of 328.83 g/mol. Its IUPAC name is 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine
PubChem CID72720923
Molecular FormulaC13H17ClN4O2S
Molecular Weight328.83 g/mol
Exact Mass328.08
IUPAC Name4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(Cl)c2cnn(CCOC3CCCCO3)c2n1
InChIInChI=1S/C13H17ClN4O2S/c1-21-13-16-11(14)9-8-15-18(12(9)17-13)5-7-20-10-4-2-3-6-19-10/h8,10H,2-7H2,1H3
InChIKeyIRHOJBFPOAMGTI-UHFFFAOYSA-N
XLogP2.74
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.83
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-Amino-6-methylthio-1-(2',2'-diethoxyethyl)-1H-pyrazolo(3,4-d)pyrimidine
CID 197350
2H-Pyrazolo(3,4-d)pyrimidin-4-amine, 2-(2,2-diethoxyethyl)-6-(methylthio)-
CID 3073967
2-(4-Chloro-6-(methylthio)-1H-pyrazolo-[3,4-d]pyrimidin-1-yl)ethanol
CID 58398937
4-Chloro-1-(ethoxymethyl)-6-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 89338653
4-Chloro-6-methylsulfanyl-1-(propoxymethyl)pyrazolo[5,4-d]pyrimidine
CID 149410521
(3R)-4-[6-chloro-1-(methylsulfanylmethyl)pyrazolo[5,4-d]pyrimidin-4-yl]-3-methylmorpholine
CID 167269721
3,6-Dichloro-1-[1,1-dideuterio-3-(oxan-2-yloxy)propyl]pyrazolo[3,4-d]pyrimidine
CID 168240660
3,6-Dichloro-1-[3-(oxan-2-yloxy)propyl]pyrazolo[3,4-d]pyrimidine
CID 169929424
1-(2,2-Diethoxyethyl)-4-methylsulfanylpyrazolo[5,4-d]pyrimidine
CID 14953150
1-(2,2-Diethoxyethyl)-4,6-bis(methylsulfanyl)pyrazolo[5,4-d]pyrimidine
CID 14953151
1-(2,2-Diethoxyethyl)-4,6-bis(ethylsulfanyl)pyrazolo[5,4-d]pyrimidine
CID 14953152
2-(2,2-Diethoxyethyl)-4-methylsulfanylpyrazolo[3,4-d]pyrimidine
CID 14953154

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine (CID 72720923) is 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine is CSc1nc(Cl)c2cnn(CCOC3CCCCO3)c2n1.
What is the InChIKey of 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is IRHOJBFPOAMGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2S/c1-21-13-16-11(14)9-8-15-18(12(9)17-13)5-7-20-10-4-2-3-6-19-10/h8,10H,2-7H2,1H3.
What are the key properties of 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine?
4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 328.83 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-methylsulfanyl-1-[2-(oxan-2-yloxy)ethyl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 72720923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).