6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H12ClFN4O2S — CID 135752881

IUPAC6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1cnn2CCO
InChIInChI=1S/C14H12ClFN4O2S/c15-10-2-1-3-11(16)9(10)7-23-14-18-12-8(13(22)19-14)6-17-20(12)4-5-21/h1-3,6,21H,4-5,7H2,(H,18,19,22)
InChIKeyDMXPLKMVOQTPFT-UHFFFAOYSA-N
MW354.79 g/mol
LogP2.20
Rot. Bonds5

About 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135752881) has the molecular formula C14H12ClFN4O2S and a molecular weight of 354.79 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135752881
Molecular FormulaC14H12ClFN4O2S
Molecular Weight354.79 g/mol
Exact Mass354.04
IUPAC Name6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1cnn2CCO
InChIInChI=1S/C14H12ClFN4O2S/c15-10-2-1-3-11(16)9(10)7-23-14-18-12-8(13(22)19-14)6-17-20(12)4-5-21/h1-3,6,21H,4-5,7H2,(H,18,19,22)
InChIKeyDMXPLKMVOQTPFT-UHFFFAOYSA-N
XLogP2.20
TPSA83.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135752881) is 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1cnn2CCO.
What is the InChIKey of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is DMXPLKMVOQTPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O2S/c15-10-2-1-3-11(16)9(10)7-23-14-18-12-8(13(22)19-14)6-17-20(12)4-5-21/h1-3,6,21H,4-5,7H2,(H,18,19,22).
What are the key properties of 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 354.79 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(2-hydroxyethyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135752881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).