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

C26H31FN6O3 — CID 166580466

IUPAC5-(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
SMILESCOc1cc(-c2ccc(-c3ncc(N(C)[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cnc1OC
InChIInChI=1S/C26H31FN6O3/c1-25-8-9-26(2,32-25)22(27)18(12-25)33(3)21-14-28-23(31-30-21)17-7-6-15(10-19(17)34)16-11-20(35-4)24(36-5)29-13-16/h6-7,10-11,13-14,18,22,32,34H,8-9,12H2,1-5H3/t18-,22-,25-,26+/m0/s1
InChIKeyYHDISYMKBHFYFH-FEOIUFSTSA-N
MW494.57 g/mol
LogP3.77
Rot. Bonds6

About 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

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 (PubChem CID 166580466) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID166580466
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name5-(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
SMILESCOc1cc(-c2ccc(-c3ncc(N(C)[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cnc1OC
InChIInChI=1S/C26H31FN6O3/c1-25-8-9-26(2,32-25)22(27)18(12-25)33(3)21-14-28-23(31-30-21)17-7-6-15(10-19(17)34)16-11-20(35-4)24(36-5)29-13-16/h6-7,10-11,13-14,18,22,32,34H,8-9,12H2,1-5H3/t18-,22-,25-,26+/m0/s1
InChIKeyYHDISYMKBHFYFH-FEOIUFSTSA-N
XLogP3.77
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(-c2ccc(-c3ncc(N(C)[C@H]4C[C@]5(C)CC[C@@](C)(N5)[C@H]4F)nn3)c(O)c2)cnc1OC.
What is the InChIKey of 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?
The InChIKey is YHDISYMKBHFYFH-FEOIUFSTSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-25-8-9-26(2,32-25)22(27)18(12-25)33(3)21-14-28-23(31-30-21)17-7-6-15(10-19(17)34)16-11-20(35-4)24(36-5)29-13-16/h6-7,10-11,13-14,18,22,32,34H,8-9,12H2,1-5H3/t18-,22-,25-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 494.57 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166580466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).