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

C21H26FN7O — CID 174033534

IUPAC2-[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
SMILESCC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4ncn(C)n4)cc3O)nn2)C1
InChIInChI=1S/C21H26FN7O/c1-4-13-5-8-16(22)17(9-13)29(3)19-11-23-21(26-25-19)15-7-6-14(10-18(15)30)20-24-12-28(2)27-20/h6-7,10-13,16-17,30H,4-5,8-9H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyGAQIKVRZSBWMIN-XOKHGSTOSA-N
MW411.49 g/mol
LogP3.39
Rot. Bonds5

About 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

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 (PubChem CID 174033534) has the molecular formula C21H26FN7O and a molecular weight of 411.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID174033534
Molecular FormulaC21H26FN7O
Molecular Weight411.49 g/mol
Exact Mass411.22
IUPAC Name2-[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
SMILESCC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4ncn(C)n4)cc3O)nn2)C1
InChIInChI=1S/C21H26FN7O/c1-4-13-5-8-16(22)17(9-13)29(3)19-11-23-21(26-25-19)15-7-6-14(10-18(15)30)20-24-12-28(2)27-20/h6-7,10-13,16-17,30H,4-5,8-9H2,1-3H3/t13-,16+,17-/m1/s1
InChIKeyGAQIKVRZSBWMIN-XOKHGSTOSA-N
XLogP3.39
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 174033644
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
5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
CID 174033646
2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol
CID 174033612
5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)-2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 174033651
2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 174033287
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
CID 167302063
5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
CID 174033359
2-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 174033306
2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
CID 166580624
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4ncn(C)n4)cc3O)nn2)C1.
What is the InChIKey of 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?
The InChIKey is GAQIKVRZSBWMIN-XOKHGSTOSA-N. The full InChI is InChI=1S/C21H26FN7O/c1-4-13-5-8-16(22)17(9-13)29(3)19-11-23-21(26-25-19)15-7-6-14(10-18(15)30)20-24-12-28(2)27-20/h6-7,10-13,16-17,30H,4-5,8-9H2,1-3H3/t13-,16+,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 411.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174033534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).