2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol

C24H27F2N7OS — CID 166580355

IUPAC2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
SMILESCSc1ncc(F)c(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C24H27F2N7OS/c1-23-7-8-24(2,32-23)20(26)16(10-23)33(3)18-12-27-21(31-30-18)14-6-5-13(9-17(14)34)19-15(25)11-28-22(29-19)35-4/h5-6,9,11-12,16,20,32,34H,7-8,10H2,1-4H3/t16-,20-,23-,24+/m1/s1
InChIKeyBXDRJLNBYOSMAH-RWJCITIMSA-N
MW499.59 g/mol
LogP4.01
Rot. Bonds5

About 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol

2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol (PubChem CID 166580355) has the molecular formula C24H27F2N7OS and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
PubChem CID166580355
Molecular FormulaC24H27F2N7OS
Molecular Weight499.59 g/mol
Exact Mass499.20
IUPAC Name2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
SMILESCSc1ncc(F)c(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C24H27F2N7OS/c1-23-7-8-24(2,32-23)20(26)16(10-23)33(3)18-12-27-21(31-30-18)14-6-5-13(9-17(14)34)19-15(25)11-28-22(29-19)35-4/h5-6,9,11-12,16,20,32,34H,7-8,10H2,1-4H3/t16-,20-,23-,24+/m1/s1
InChIKeyBXDRJLNBYOSMAH-RWJCITIMSA-N
XLogP4.01
TPSA99.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
CID 166580048
2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methylsulfanyl-4-pyridinyl)phenol
CID 166580249
5-(5,6-dimethoxy-3-pyridinyl)-2-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 166580466
5-(5,6-dimethoxypyrazin-2-yl)-2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 166580429
5-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166579999
2-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
CID 166580383
2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
CID 174033532
2-[4-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 166580480
2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol
CID 166580644
4-fluoro-1-[4-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]pyrazole-3-carbonitrile
CID 166580651
2-[6-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 167305503
5-([1,3]dioxolo[4,5-b]pyridin-6-yl)-2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 166580343

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
The IUPAC name of 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol (CID 166580355) is 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol is CSc1ncc(F)c(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
The InChIKey is BXDRJLNBYOSMAH-RWJCITIMSA-N. The full InChI is InChI=1S/C24H27F2N7OS/c1-23-7-8-24(2,32-23)20(26)16(10-23)33(3)18-12-27-21(31-30-18)14-6-5-13(9-17(14)34)19-15(25)11-28-22(29-19)35-4/h5-6,9,11-12,16,20,32,34H,7-8,10H2,1-4H3/t16-,20-,23-,24+/m1/s1.
What are the key properties of 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol has a molecular weight of 499.59 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol is sourced from PubChem (CID 166580355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).