1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

C14H18F2N4OS — CID 146659609

IUPAC1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C14H18F2N4OS/c1-8(2)22-13-18-11-10(12(21)19-13)7-17-20(11)9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3,(H,18,19,21)
InChIKeyAKIYMVPMEWYTTF-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.37
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one

1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 146659609) has the molecular formula C14H18F2N4OS and a molecular weight of 328.39 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID146659609
Molecular FormulaC14H18F2N4OS
Molecular Weight328.39 g/mol
Exact Mass328.12
IUPAC Name1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(C)Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1
InChIInChI=1S/C14H18F2N4OS/c1-8(2)22-13-18-11-10(12(21)19-13)7-17-20(11)9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3,(H,18,19,21)
InChIKeyAKIYMVPMEWYTTF-UHFFFAOYSA-N
XLogP3.37
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 146659609) is 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is CC(C)Sc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AKIYMVPMEWYTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4OS/c1-8(2)22-13-18-11-10(12(21)19-13)7-17-20(11)9-3-5-14(15,16)6-4-9/h7-9H,3-6H2,1-2H3,(H,18,19,21).
What are the key properties of 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one?
1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 328.39 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-6-propan-2-ylsulfanyl-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 146659609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).