2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid

C13H14F2N4O3S — CID 146659086

IUPAC2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C13H14F2N4O3S/c14-13(15)3-1-7(2-4-13)19-10-8(5-16-19)11(22)18-12(17-10)23-6-9(20)21/h5,7H,1-4,6H2,(H,20,21)(H,17,18,22)
InChIKeyMLTBAJGAPHVAQQ-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.05
Rot. Bonds4

About 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid

2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid (PubChem CID 146659086) has the molecular formula C13H14F2N4O3S and a molecular weight of 344.34 g/mol. Its IUPAC name is 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
PubChem CID146659086
Molecular FormulaC13H14F2N4O3S
Molecular Weight344.34 g/mol
Exact Mass344.08
IUPAC Name2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C13H14F2N4O3S/c14-13(15)3-1-7(2-4-13)19-10-8(5-16-19)11(22)18-12(17-10)23-6-9(20)21/h5,7H,1-4,6H2,(H,20,21)(H,17,18,22)
InChIKeyMLTBAJGAPHVAQQ-UHFFFAOYSA-N
XLogP2.05
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid with MolForge

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Related Compounds

N-cyclohexyl-2-((1-(2-hydroxyethyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)thio)acetamide
CID 135731837
US12187729, Example 1
CID 146636516
US12187729, Example 21
CID 146636529
US12187729, Example 28
CID 146636571
US12187729, Example 19
CID 146636634
methyl 2-{[1-(2-hydroxyethyl)-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}acetate
CID 135752833
1-(4,4-difluorocyclohexyl)-6-propyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136378124
6-butyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136378147
1-(4,4-difluorocyclohexyl)-6-(4,4,4-trifluorobutyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 136378223
1-(4,4-difluorocyclohexyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137100332
1-(4,4-difluorocyclohexyl)-6-(3,3,3-trifluoro-2-methylsulfanylpropyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 137176923
6-chloro-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 146636597

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid (CID 146659086) is 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1.
What is the InChIKey of 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid?
The InChIKey is MLTBAJGAPHVAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N4O3S/c14-13(15)3-1-7(2-4-13)19-10-8(5-16-19)11(22)18-12(17-10)23-6-9(20)21/h5,7H,1-4,6H2,(H,20,21)(H,17,18,22).
What are the key properties of 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid?
2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid has a molecular weight of 344.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]acetic acid is sourced from PubChem (CID 146659086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).