(4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C20H17F5N6O2 — CID 86732247

IUPAC(4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2n1
InChIInChI=1S/C20H17F5N6O2/c1-19(7-13(20(23,24)25)33-18(26)31-19)10-5-9(6-11(21)15(10)22)29-17-16-12(3-4-27-17)30-14(32-2)8-28-16/h3-6,8,13H,7H2,1-2H3,(H2,26,31)(H,27,29)/t13-,19-/m0/s1
InChIKeyBAGSELRCANBMKO-DJJJIMSYSA-N
MW468.39 g/mol
LogP3.94
Rot. Bonds4

About (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 86732247) has the molecular formula C20H17F5N6O2 and a molecular weight of 468.39 g/mol. Its IUPAC name is (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID86732247
Molecular FormulaC20H17F5N6O2
Molecular Weight468.39 g/mol
Exact Mass468.13
IUPAC Name(4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCOc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2n1
InChIInChI=1S/C20H17F5N6O2/c1-19(7-13(20(23,24)25)33-18(26)31-19)10-5-9(6-11(21)15(10)22)29-17-16-12(3-4-27-17)30-14(32-2)8-28-16/h3-6,8,13H,7H2,1-2H3,(H2,26,31)(H,27,29)/t13-,19-/m0/s1
InChIKeyBAGSELRCANBMKO-DJJJIMSYSA-N
XLogP3.94
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 86732247) is (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is COc1cnc2c(Nc3cc(F)c(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)c3)nccc2n1.
What is the InChIKey of (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is BAGSELRCANBMKO-DJJJIMSYSA-N. The full InChI is InChI=1S/C20H17F5N6O2/c1-19(7-13(20(23,24)25)33-18(26)31-19)10-5-9(6-11(21)15(10)22)29-17-16-12(3-4-27-17)30-14(32-2)8-28-16/h3-6,8,13H,7H2,1-2H3,(H2,26,31)(H,27,29)/t13-,19-/m0/s1.
What are the key properties of (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 468.39 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2,3-difluoro-5-[(2-methoxypyrido[3,4-b]pyrazin-5-yl)amino]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 86732247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).