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

C16H20F2N4O3S — CID 146659529

IUPACethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C16H20F2N4O3S/c1-3-25-14(24)9(2)26-15-20-12-11(13(23)21-15)8-19-22(12)10-4-6-16(17,18)7-5-10/h8-10H,3-7H2,1-2H3,(H,20,21,23)
InChIKeyBZXSTLHQDPUWKA-UHFFFAOYSA-N
MW386.42 g/mol
LogP2.91
Rot. Bonds5

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

ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate (PubChem CID 146659529) has the molecular formula C16H20F2N4O3S and a molecular weight of 386.42 g/mol. Its IUPAC name is ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate
PubChem CID146659529
Molecular FormulaC16H20F2N4O3S
Molecular Weight386.42 g/mol
Exact Mass386.12
IUPAC Nameethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C16H20F2N4O3S/c1-3-25-14(24)9(2)26-15-20-12-11(13(23)21-15)8-19-22(12)10-4-6-16(17,18)7-5-10/h8-10H,3-7H2,1-2H3,(H,20,21,23)
InChIKeyBZXSTLHQDPUWKA-UHFFFAOYSA-N
XLogP2.91
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate?
The IUPAC name of ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate (CID 146659529) is ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate is CCOC(=O)C(C)Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate?
The InChIKey is BZXSTLHQDPUWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4O3S/c1-3-25-14(24)9(2)26-15-20-12-11(13(23)21-15)8-19-22(12)10-4-6-16(17,18)7-5-10/h8-10H,3-7H2,1-2H3,(H,20,21,23).
What are the key properties of ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate?
ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate has a molecular weight of 386.42 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-(4,4-difluorocyclohexyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]propanoate is sourced from PubChem (CID 146659529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).