4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine

C13H10ClFN4S — CID 46694940

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(SCc3c(F)cccc3Cl)ncnc21
InChIInChI=1S/C13H10ClFN4S/c1-19-12-8(5-18-19)13(17-7-16-12)20-6-9-10(14)3-2-4-11(9)15/h2-5,7H,6H2,1H3
InChIKeyRAOQLMAGIOGQPR-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.45
Rot. Bonds3

About 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine (PubChem CID 46694940) has the molecular formula C13H10ClFN4S and a molecular weight of 308.77 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
PubChem CID46694940
Molecular FormulaC13H10ClFN4S
Molecular Weight308.77 g/mol
Exact Mass308.03
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
SMILESCn1ncc2c(SCc3c(F)cccc3Cl)ncnc21
InChIInChI=1S/C13H10ClFN4S/c1-19-12-8(5-18-19)13(17-7-16-12)20-6-9-10(14)3-2-4-11(9)15/h2-5,7H,6H2,1H3
InChIKeyRAOQLMAGIOGQPR-UHFFFAOYSA-N
XLogP3.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 2048750
1-methyl-4-[[3-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103987
1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103948
1-benzyl-4-[(2,6-dichlorophenyl)methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 2045522
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-6-phenylthieno[2,3-d]pyrimidine
CID 7674140
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetonitrile
CID 42103954
7-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-[(4-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 18554453
4-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 17463934
4-[2-(2-bromo-4-chlorophenoxy)ethylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine
CID 18141151
5-methyl-3-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]-1,2-oxazole
CID 42106571
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]pyridin-3-amine
CID 43300706
methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 42103959

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine (CID 46694940) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine is Cn1ncc2c(SCc3c(F)cccc3Cl)ncnc21.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine?
The InChIKey is RAOQLMAGIOGQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN4S/c1-19-12-8(5-18-19)13(17-7-16-12)20-6-9-10(14)3-2-4-11(9)15/h2-5,7H,6H2,1H3.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine has a molecular weight of 308.77 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-methylpyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 46694940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).