6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine

C11H12ClIN4OS — CID 178107529

IUPAC6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(Cl)nc2c1c(I)nn2C1CCCCO1
InChIInChI=1S/C11H12ClIN4OS/c1-19-10-7-8(13)16-17(6-4-2-3-5-18-6)9(7)14-11(12)15-10/h6H,2-5H2,1H3
InChIKeyXVWLQFHCUVFFAX-UHFFFAOYSA-N
MW410.67 g/mol
LogP3.51
Rot. Bonds2

About 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine

6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine (PubChem CID 178107529) has the molecular formula C11H12ClIN4OS and a molecular weight of 410.67 g/mol. Its IUPAC name is 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
PubChem CID178107529
Molecular FormulaC11H12ClIN4OS
Molecular Weight410.67 g/mol
Exact Mass409.95
IUPAC Name6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
SMILESCSc1nc(Cl)nc2c1c(I)nn2C1CCCCO1
InChIInChI=1S/C11H12ClIN4OS/c1-19-10-7-8(13)16-17(6-4-2-3-5-18-6)9(7)14-11(12)15-10/h6H,2-5H2,1H3
InChIKeyXVWLQFHCUVFFAX-UHFFFAOYSA-N
XLogP3.51
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.67
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-6-chloro-4-methoxy-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine
CID 154934514
ethyl 6-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxylate
CID 86678158
4-bromo-3-iodo-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 121228915
3-iodo-5-methyl-1-[(2R)-oxan-2-yl]pyrazolo[3,4-b]pyrazine
CID 125418917
5-chloro-3-iodo-1-(oxan-2-yl)pyrazolo[5,4-b]pyridine
CID 121228950
3-iodo-4-methoxy-1-(oxan-2-yl)indazol-5-ol
CID 169101637
4-fluoro-3-iodo-1-(oxan-2-yl)indazol-5-ol
CID 169101675
3-chloro-5-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyrazine
CID 118988228
5-iodo-3-methyl-1-(oxan-2-yl)pyrazole
CID 56776945
3-(chloromethyl)-6-methyl-1-(oxan-2-yl)pyrazolo[3,4-b]pyridine
CID 143866443
6-bromo-4,5-dichloro-2-(oxan-2-yl)pyridazin-3-one
CID 169209858
6-chloro-N-cyclohexyl-1-(oxan-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118518117

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine (CID 178107529) is 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine is CSc1nc(Cl)nc2c1c(I)nn2C1CCCCO1.
What is the InChIKey of 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
The InChIKey is XVWLQFHCUVFFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIN4OS/c1-19-10-7-8(13)16-17(6-4-2-3-5-18-6)9(7)14-11(12)15-10/h6H,2-5H2,1H3.
What are the key properties of 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine?
6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine has a molecular weight of 410.67 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-iodo-4-methylsulfanyl-1-(oxan-2-yl)pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 178107529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).