2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C21H25N7O — CID 139536467

IUPAC2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN1C2CCC[C@H]1CC(Nc1ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn1)C2
InChIInChI=1S/C21H25N7O/c1-28-16-3-2-4-17(28)9-15(8-16)25-21-22-12-19(26-27-21)18-6-5-13(7-20(18)29)14-10-23-24-11-14/h5-7,10-12,15-17,29H,2-4,8-9H2,1H3,(H,23,24)(H,22,25,27)/t15?,16-,17?/m0/s1
InChIKeyNEZLBQNARXLXIC-CGZBRXJRSA-N
MW391.48 g/mol
LogP3.06
Rot. Bonds4

About 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 139536467) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID139536467
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN1C2CCC[C@H]1CC(Nc1ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn1)C2
InChIInChI=1S/C21H25N7O/c1-28-16-3-2-4-17(28)9-15(8-16)25-21-22-12-19(26-27-21)18-6-5-13(7-20(18)29)14-10-23-24-11-14/h5-7,10-12,15-17,29H,2-4,8-9H2,1H3,(H,23,24)(H,22,25,27)/t15?,16-,17?/m0/s1
InChIKeyNEZLBQNARXLXIC-CGZBRXJRSA-N
XLogP3.06
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Related Compounds

2-[3-(9-azabicyclo[3.3.1]nonan-3-ylmethylamino)-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 155772402
(3S,4S)-4-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]amino]-2,2,6,6-tetramethylpiperidin-3-ol;dihydrochloride
CID 139536735
2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536436
2-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 154987934
2-[3-[4-(tert-butylamino)piperidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536635
2-[3-[3-(2-methylpropylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536810
2-[3-[(5R)-3-cyclobutyl-5-methylpiperazin-1-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 156887353
2-[3-[(4aS,7aS)-1-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-6-yl]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 139536703
N-(5-fluoropyrimidin-2-yl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 112703192
2-[3-[cyclopropyl-[(1S,3R,4R)-3-ethyl-4-fluorocyclohexyl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
CID 174035829
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 167360647
5-(2-methyl-1,3-oxazol-5-yl)-2-[3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-6-yl]phenol
CID 139536618

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 139536467) is 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CN1C2CCC[C@H]1CC(Nc1ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn1)C2.
What is the InChIKey of 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is NEZLBQNARXLXIC-CGZBRXJRSA-N. The full InChI is InChI=1S/C21H25N7O/c1-28-16-3-2-4-17(28)9-15(8-16)25-21-22-12-19(26-27-21)18-6-5-13(7-20(18)29)14-10-23-24-11-14/h5-7,10-12,15-17,29H,2-4,8-9H2,1H3,(H,23,24)(H,22,25,27)/t15?,16-,17?/m0/s1.
What are the key properties of 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 391.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139536467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).