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

C25H30FN7O3 — CID 166580429

IUPAC5-(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
SMILESCOc1ncc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)nc1OC
InChIInChI=1S/C25H30FN7O3/c1-24-8-9-25(2,32-24)20(26)17(11-24)33(3)19-13-27-21(31-30-19)15-7-6-14(10-18(15)34)16-12-28-22(35-4)23(29-16)36-5/h6-7,10,12-13,17,20,32,34H,8-9,11H2,1-5H3/t17-,20-,24-,25+/m1/s1
InChIKeyJNDYGVBSEGWMFL-DWEPYNOVSA-N
MW495.56 g/mol
LogP3.17
Rot. Bonds6

About 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

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 (PubChem CID 166580429) has the molecular formula C25H30FN7O3 and a molecular weight of 495.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID166580429
Molecular FormulaC25H30FN7O3
Molecular Weight495.56 g/mol
Exact Mass495.24
IUPAC Name5-(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
SMILESCOc1ncc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)nc1OC
InChIInChI=1S/C25H30FN7O3/c1-24-8-9-25(2,32-24)20(26)17(11-24)33(3)19-13-27-21(31-30-19)15-7-6-14(10-18(15)34)16-12-28-22(35-4)23(29-16)36-5/h6-7,10,12-13,17,20,32,34H,8-9,11H2,1-5H3/t17-,20-,24-,25+/m1/s1
InChIKeyJNDYGVBSEGWMFL-DWEPYNOVSA-N
XLogP3.17
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[[(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-[[(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
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-[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-4-carbonitrile
CID 166580383
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
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
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol
CID 167302026
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-[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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ncc(-c2ccc(-c3ncc(N(C)[C@@H]4C[C@@]5(C)CC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)nc1OC.
What is the InChIKey of 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?
The InChIKey is JNDYGVBSEGWMFL-DWEPYNOVSA-N. The full InChI is InChI=1S/C25H30FN7O3/c1-24-8-9-25(2,32-24)20(26)17(11-24)33(3)19-13-27-21(31-30-19)15-7-6-14(10-18(15)34)16-12-28-22(35-4)23(29-16)36-5/h6-7,10,12-13,17,20,32,34H,8-9,11H2,1-5H3/t17-,20-,24-,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 495.56 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166580429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).