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

C14H16F2N4O3S — CID 146659605

IUPAC2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C14H16F2N4O3S/c1-7(12(22)23)24-13-18-10-9(11(21)19-13)6-17-20(10)8-2-4-14(15,16)5-3-8/h6-8H,2-5H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyKSVSBFBSELQTQB-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.44
Rot. Bonds4

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

2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid (PubChem CID 146659605) has the molecular formula C14H16F2N4O3S and a molecular weight of 358.37 g/mol. Its IUPAC name is 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid
PubChem CID146659605
Molecular FormulaC14H16F2N4O3S
Molecular Weight358.37 g/mol
Exact Mass358.09
IUPAC Name2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid
SMILESCC(Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(=O)O
InChIInChI=1S/C14H16F2N4O3S/c1-7(12(22)23)24-13-18-10-9(11(21)19-13)6-17-20(10)8-2-4-14(15,16)5-3-8/h6-8H,2-5H2,1H3,(H,22,23)(H,18,19,21)
InChIKeyKSVSBFBSELQTQB-UHFFFAOYSA-N
XLogP2.44
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.44
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]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]propanoic acid?
The IUPAC name of 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid (CID 146659605) is 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid?
The canonical SMILES for 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid is CC(Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)C(=O)O.
What is the InChIKey of 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid?
The InChIKey is KSVSBFBSELQTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N4O3S/c1-7(12(22)23)24-13-18-10-9(11(21)19-13)6-17-20(10)8-2-4-14(15,16)5-3-8/h6-8H,2-5H2,1H3,(H,22,23)(H,18,19,21).
What are the key properties of 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid?
2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoic acid has a molecular weight of 358.37 g/mol, XLogP of 2.44, 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]propanoic acid is sourced from PubChem (CID 146659605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).