2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

C22H27N7O — CID 162777891

IUPAC2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESCC12CCC(C)(CC(CNc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C22H27N7O/c1-21-5-6-22(2,28-21)11-15(10-21)12-24-20-25-13-18(26-27-20)17-4-3-16(9-19(17)30)29-8-7-23-14-29/h3-4,7-9,13-15,28,30H,5-6,10-12H2,1-2H3,(H,24,25,27)
InChIKeyZWZPGWBAKKSBDR-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.15
Rot. Bonds5

About 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (PubChem CID 162777891) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.

Molecular Properties

Compound Name2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
PubChem CID162777891
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
SMILESCC12CCC(C)(CC(CNc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C22H27N7O/c1-21-5-6-22(2,28-21)11-15(10-21)12-24-20-25-13-18(26-27-20)17-4-3-16(9-19(17)30)29-8-7-23-14-29/h3-4,7-9,13-15,28,30H,5-6,10-12H2,1-2H3,(H,24,25,27)
InChIKeyZWZPGWBAKKSBDR-UHFFFAOYSA-N
XLogP3.15
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol with MolForge

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Related Compounds

2-[5-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 155047142
2-[6-[[(1R,5S)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 155025616
2-[3-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777960
2-[3-[1-[(1S,2R,3S,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778049
2-[5-(8-azabicyclo[3.2.1]octan-3-ylmethylamino)pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 154677185
2-[5-[[(1R,2R,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyrazin-2-yl]-5-imidazol-1-ylphenol
CID 167368224
2-[3-[[(1S,2R,3R,5S,6R)-2,6-difluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777701
2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778036
(1S,2R,3R,5S,6R)-2-fluoro-3-[[6-(2-hydroxy-4-imidazol-1-ylphenyl)-1,2,4-triazin-3-yl]oxy]-1,5-dimethyl-8-azabicyclo[3.2.1]octan-6-ol
CID 166971503
5-imidazol-1-yl-2-[3-[3-(methylamino)propoxy]-1,2,4-triazin-6-yl]phenol
CID 162777633
2-[3-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162777760
2-[3-[[(1S,3S,4S)-4-fluoro-1,7-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
CID 162778146

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The IUPAC name of 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (CID 162777891) is 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.
What is the SMILES notation for 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The canonical SMILES for 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is CC12CCC(C)(CC(CNc3ncc(-c4ccc(-n5ccnc5)cc4O)nn3)C1)N2.
What is the InChIKey of 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
The InChIKey is ZWZPGWBAKKSBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c1-21-5-6-22(2,28-21)11-15(10-21)12-24-20-25-13-18(26-27-20)17-4-3-16(9-19(17)30)29-8-7-23-14-29/h3-4,7-9,13-15,28,30H,5-6,10-12H2,1-2H3,(H,24,25,27).
What are the key properties of 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?
2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol has a molecular weight of 405.51 g/mol, XLogP of 3.15, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl)methylamino]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 162777891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).