[2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

C26H24F2N4O4 — CID 137435507

About [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

[2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 137435507) has the molecular formula C26H24F2N4O4 and a molecular weight of 494.50 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

• Compound Name: [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• PubChem CID: 137435507
• Molecular Formula: C26H24F2N4O4
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.18
• IUPAC Name: [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• SMILES: COc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)cc1
• InChI: InChI=1S/C26H24F2N4O4/c1-26(13-33)12-31-25(35-14-26)32-16-9-19(27)23(20(28)10-16)36-21-7-8-29-24-22(21)18(11-30-24)15-3-5-17(34-2)6-4-15/h3-11,33H,12-14H2,1-2H3,(H,29,30)(H,31,32)
• InChIKey: UDBHQSKKNPQTCI-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 100.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The IUPAC name of [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 137435507) is [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

What is the SMILES notation for [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The canonical SMILES for [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is COc1ccc(-c2c[nH]c3nccc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)cc1.

What is the InChIKey of [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The InChIKey is UDBHQSKKNPQTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O4/c1-26(13-33)12-31-25(35-14-26)32-16-9-19(27)23(20(28)10-16)36-21-7-8-29-24-22(21)18(11-30-24)15-3-5-17(34-2)6-4-15/h3-11,33H,12-14H2,1-2H3,(H,29,30)(H,31,32).

What are the key properties of [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

[2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 494.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-difluoro-4-[[3-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 137435507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).