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

C25H30FN7O2 — CID 166580644

IUPAC2-[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
SMILESCOc1cc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cnn1
InChIInChI=1S/C25H30FN7O2/c1-24-8-5-9-25(2,32-24)22(26)18(12-24)33(3)20-14-27-23(31-29-20)17-7-6-15(10-19(17)34)16-11-21(35-4)30-28-13-16/h6-7,10-11,13-14,18,22,32,34H,5,8-9,12H2,1-4H3/t18-,22-,24-,25+/m1/s1
InChIKeyJOAMZIGIMFEMDK-KGEBQXBDSA-N
MW479.56 g/mol
LogP3.55
Rot. Bonds5

About 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

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 (PubChem CID 166580644) has the molecular formula C25H30FN7O2 and a molecular weight of 479.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID166580644
Molecular FormulaC25H30FN7O2
Molecular Weight479.56 g/mol
Exact Mass479.24
IUPAC Name2-[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
SMILESCOc1cc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cnn1
InChIInChI=1S/C25H30FN7O2/c1-24-8-5-9-25(2,32-24)22(26)18(12-24)33(3)20-14-27-23(31-29-20)17-7-6-15(10-19(17)34)16-11-21(35-4)30-28-13-16/h6-7,10-11,13-14,18,22,32,34H,5,8-9,12H2,1-4H3/t18-,22-,24-,25+/m1/s1
InChIKeyJOAMZIGIMFEMDK-KGEBQXBDSA-N
XLogP3.55
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
2-[5-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 167368450
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
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 166581020
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 166580922
2-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 166580964
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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cnn1.
What is the InChIKey of 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?
The InChIKey is JOAMZIGIMFEMDK-KGEBQXBDSA-N. The full InChI is InChI=1S/C25H30FN7O2/c1-24-8-5-9-25(2,32-24)22(26)18(12-24)33(3)20-14-27-23(31-29-20)17-7-6-15(10-19(17)34)16-11-21(35-4)30-28-13-16/h6-7,10-11,13-14,18,22,32,34H,5,8-9,12H2,1-4H3/t18-,22-,24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 479.56 g/mol, XLogP of 3.55, 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-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(6-methoxypyridazin-4-yl)phenol is sourced from PubChem (CID 166580644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).