2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol

C23H26F2N6OS — CID 174033532

IUPAC2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
SMILESCC[C@@H]1CCC[C@H](N(C)c2cnc(-c3ccc(-c4nc(SC)ncc4F)cc3O)nn2)[C@@H]1F
InChIInChI=1S/C23H26F2N6OS/c1-4-13-6-5-7-17(20(13)25)31(2)19-12-26-22(30-29-19)15-9-8-14(10-18(15)32)21-16(24)11-27-23(28-21)33-3/h8-13,17,20,32H,4-7H2,1-3H3/t13-,17+,20-/m1/s1
InChIKeyCNIJLDOIZOZAOK-ASUYLVSUSA-N
MW472.57 g/mol
LogP4.92
Rot. Bonds6

About 2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol

2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol (PubChem CID 174033532) has the molecular formula C23H26F2N6OS and a molecular weight of 472.57 g/mol. Its IUPAC name is 2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
PubChem CID174033532
Molecular FormulaC23H26F2N6OS
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
SMILESCC[C@@H]1CCC[C@H](N(C)c2cnc(-c3ccc(-c4nc(SC)ncc4F)cc3O)nn2)[C@@H]1F
InChIInChI=1S/C23H26F2N6OS/c1-4-13-6-5-7-17(20(13)25)31(2)19-12-26-22(30-29-19)15-9-8-14(10-18(15)32)21-16(24)11-27-23(28-21)33-3/h8-13,17,20,32H,4-7H2,1-3H3/t13-,17+,20-/m1/s1
InChIKeyCNIJLDOIZOZAOK-ASUYLVSUSA-N
XLogP4.92
TPSA87.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol
CID 167302454
2-[6-[[(1S,2R,3R)-2-fluoro-3-methyl-3-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
CID 167306393
5-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 174033271
2-[4-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
CID 174033294
2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
CID 167305547
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-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 174033644
2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
CID 174033534
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methoxypyrimidin-4-yl)phenol
CID 166580913
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
CID 167305412
4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 174033631

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
The IUPAC name of 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) is 2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-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)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol is CC[C@@H]1CCC[C@H](N(C)c2cnc(-c3ccc(-c4nc(SC)ncc4F)cc3O)nn2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
The InChIKey is CNIJLDOIZOZAOK-ASUYLVSUSA-N. The full InChI is InChI=1S/C23H26F2N6OS/c1-4-13-6-5-7-17(20(13)25)31(2)19-12-26-22(30-29-19)15-9-8-14(10-18(15)32)21-16(24)11-27-23(28-21)33-3/h8-13,17,20,32H,4-7H2,1-3H3/t13-,17+,20-/m1/s1.
What are the key properties of 2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol?
2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol has a molecular weight of 472.57 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1S,2R,3R)-3-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanylpyrimidin-4-yl)phenol is sourced from PubChem (CID 174033532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).