6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H15BrF2N6O2S2 — CID 163420893

IUPAC6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)Cc1nnc(Br)s1
InChIInChI=1S/C16H15BrF2N6O2S2/c17-14-24-23-11(29-14)5-9(26)7-28-15-21-12-10(13(27)22-15)6-20-25(12)8-1-3-16(18,19)4-2-8/h6,8H,1-5,7H2,(H,21,22,27)
InChIKeyAIIYZUOUGAPYFC-UHFFFAOYSA-N
MW505.37 g/mol
LogP3.39
Rot. Bonds6

About 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 163420893) has the molecular formula C16H15BrF2N6O2S2 and a molecular weight of 505.37 g/mol. Its IUPAC name is 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID163420893
Molecular FormulaC16H15BrF2N6O2S2
Molecular Weight505.37 g/mol
Exact Mass503.98
IUPAC Name6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)Cc1nnc(Br)s1
InChIInChI=1S/C16H15BrF2N6O2S2/c17-14-24-23-11(29-14)5-9(26)7-28-15-21-12-10(13(27)22-15)6-20-25(12)8-1-3-16(18,19)4-2-8/h6,8H,1-5,7H2,(H,21,22,27)
InChIKeyAIIYZUOUGAPYFC-UHFFFAOYSA-N
XLogP3.39
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 163420893) is 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is O=C(CSc1nc2c(cnn2C2CCC(F)(F)CC2)c(=O)[nH]1)Cc1nnc(Br)s1.
What is the InChIKey of 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is AIIYZUOUGAPYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N6O2S2/c17-14-24-23-11(29-14)5-9(26)7-28-15-21-12-10(13(27)22-15)6-20-25(12)8-1-3-16(18,19)4-2-8/h6,8H,1-5,7H2,(H,21,22,27).
What are the key properties of 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 505.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(5-bromo-1,3,4-thiadiazol-2-yl)-2-oxopropyl]sulfanyl-1-(4,4-difluorocyclohexyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 163420893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).