6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one

C21H23FN6O2S — CID 167368925

IUPAC6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCN(c1nnc(-c2ccc(-c3cc(=O)n(C)cn3)cc2O)s1)[C@@H]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C21H23FN6O2S/c1-27-10-23-15(9-18(27)30)11-3-5-13(17(29)7-11)20-25-26-21(31-20)28(2)16-8-12-4-6-14(24-12)19(16)22/h3,5,7,9-10,12,14,16,19,24,29H,4,6,8H2,1-2H3/t12?,14?,16-,19+/m1/s1
InChIKeyUFRPGOXVLNXVHL-RLFMMWCFSA-N
MW442.52 g/mol
LogP2.34
Rot. Bonds4

About 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one

6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 167368925) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
PubChem CID167368925
Molecular FormulaC21H23FN6O2S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC Name6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCN(c1nnc(-c2ccc(-c3cc(=O)n(C)cn3)cc2O)s1)[C@@H]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C21H23FN6O2S/c1-27-10-23-15(9-18(27)30)11-3-5-13(17(29)7-11)20-25-26-21(31-20)28(2)16-8-12-4-6-14(24-12)19(16)22/h3,5,7,9-10,12,14,16,19,24,29H,4,6,8H2,1-2H3/t12?,14?,16-,19+/m1/s1
InChIKeyUFRPGOXVLNXVHL-RLFMMWCFSA-N
XLogP2.34
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one (CID 167368925) is 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is CN(c1nnc(-c2ccc(-c3cc(=O)n(C)cn3)cc2O)s1)[C@@H]1CC2CCC(N2)[C@@H]1F.
What is the InChIKey of 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is UFRPGOXVLNXVHL-RLFMMWCFSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-27-10-23-15(9-18(27)30)11-3-5-13(17(29)7-11)20-25-26-21(31-20)28(2)16-8-12-4-6-14(24-12)19(16)22/h3,5,7,9-10,12,14,16,19,24,29H,4,6,8H2,1-2H3/t12?,14?,16-,19+/m1/s1.
What are the key properties of 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one?
6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 442.52 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[5-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,3,4-thiadiazol-2-yl]-3-hydroxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 167368925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).