[2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

C25H22F3N5O4 — CID 163322035

About [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol

[2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (PubChem CID 163322035) has the molecular formula C25H22F3N5O4 and a molecular weight of 513.48 g/mol. Its IUPAC name is [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol.

Molecular Properties

• Compound Name: [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• PubChem CID: 163322035
• Molecular Formula: C25H22F3N5O4
• Molecular Weight: 513.48 g/mol
• Exact Mass: 513.16
• IUPAC Name: [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol
• SMILES: COc1ccc(-c2c[nH]c3ncnc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)c(F)c1
• InChI: InChI=1S/C25H22F3N5O4/c1-25(10-34)9-30-24(36-11-25)33-13-5-18(27)21(19(28)6-13)37-23-20-16(8-29-22(20)31-12-32-23)15-4-3-14(35-2)7-17(15)26/h3-8,12,34H,9-11H2,1-2H3,(H,30,33)(H,29,31,32)
• InChIKey: OLAZOTSEYGDCSN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 113.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.48
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The IUPAC name of [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol (CID 163322035) is [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-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-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The canonical SMILES for [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is COc1ccc(-c2c[nH]c3ncnc(Oc4c(F)cc(NC5=NCC(C)(CO)CO5)cc4F)c23)c(F)c1.

What is the InChIKey of [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

The InChIKey is OLAZOTSEYGDCSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5O4/c1-25(10-34)9-30-24(36-11-25)33-13-5-18(27)21(19(28)6-13)37-23-20-16(8-29-22(20)31-12-32-23)15-4-3-14(35-2)7-17(15)26/h3-8,12,34H,9-11H2,1-2H3,(H,30,33)(H,29,31,32).

What are the key properties of [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol?

[2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol has a molecular weight of 513.48 g/mol, XLogP of 4.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3,5-difluoro-4-[[5-(2-fluoro-4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]anilino]-5-methyl-4,6-dihydro-1,3-oxazin-5-yl]methanol is sourced from PubChem (CID 163322035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).