6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one

C23H25F2N7O2 — CID 166579904

IUPAC6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
SMILESCN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)n3)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C23H25F2N7O2/c1-31(17-9-13-4-3-5-15(27-13)21(17)25)20-11-26-22(30-29-20)14-7-6-12(8-18(14)33)16-10-19(24)32(2)23(34)28-16/h6-8,10-11,13,15,17,21,27,33H,3-5,9H2,1-2H3/t13-,15-,17-,21+/m1/s1
InChIKeyWNBFGBWPBWBXGM-GCGWJHLCSA-N
MW469.50 g/mol
LogP2.20
Rot. Bonds4

About 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one

6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one (PubChem CID 166579904) has the molecular formula C23H25F2N7O2 and a molecular weight of 469.50 g/mol. Its IUPAC name is 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one.

Molecular Properties

Compound Name6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
PubChem CID166579904
Molecular FormulaC23H25F2N7O2
Molecular Weight469.50 g/mol
Exact Mass469.20
IUPAC Name6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
SMILESCN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)n3)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@@H](N2)[C@@H]1F
InChIInChI=1S/C23H25F2N7O2/c1-31(17-9-13-4-3-5-15(27-13)21(17)25)20-11-26-22(30-29-20)14-7-6-12(8-18(14)33)16-10-19(24)32(2)23(34)28-16/h6-8,10-11,13,15,17,21,27,33H,3-5,9H2,1-2H3/t13-,15-,17-,21+/m1/s1
InChIKeyWNBFGBWPBWBXGM-GCGWJHLCSA-N
XLogP2.20
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one?
The IUPAC name of 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one (CID 166579904) is 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one.
What is the SMILES notation for 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one?
The canonical SMILES for 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one is CN(c1cnc(-c2ccc(-c3cc(F)n(C)c(=O)n3)cc2O)nn1)[C@@H]1C[C@H]2CCC[C@@H](N2)[C@@H]1F.
What is the InChIKey of 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one?
The InChIKey is WNBFGBWPBWBXGM-GCGWJHLCSA-N. The full InChI is InChI=1S/C23H25F2N7O2/c1-31(17-9-13-4-3-5-15(27-13)21(17)25)20-11-26-22(30-29-20)14-7-6-12(8-18(14)33)16-10-19(24)32(2)23(34)28-16/h6-8,10-11,13,15,17,21,27,33H,3-5,9H2,1-2H3/t13-,15-,17-,21+/m1/s1.
What are the key properties of 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one?
6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one has a molecular weight of 469.50 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one is sourced from PubChem (CID 166579904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).