ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite

C31H42FN6O8P — CID 170370406

About ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite

ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite (PubChem CID 170370406) has the molecular formula C31H42FN6O8P and a molecular weight of 676.68 g/mol. Its IUPAC name is ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite.

Molecular Properties

• Compound Name: ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite
• PubChem CID: 170370406
• Molecular Formula: C31H42FN6O8P
• Molecular Weight: 676.68 g/mol
• Exact Mass: 676.28
• IUPAC Name: ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite
• SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(OC(C)(C)C)OC(C)(C)C)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
• InChI: InChI=1S/C31H42FN6O8P/c1-29(2,3)45-47(46-30(4,5)6)43-17-38-26-20(44-31(7,8)27(38)39)12-13-23(36-26)35-25-19(32)16-33-28(37-25)34-18-14-21(40-9)24(42-11)22(15-18)41-10/h12-16H,17H2,1-11H3,(H2,33,34,35,36,37)
• InChIKey: DKKXXMSBUYNHND-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 147.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	676.68
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite?

The IUPAC name of ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite (CID 170370406) is ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite.

What is the SMILES notation for ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite?

The canonical SMILES for ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(OC(C)(C)C)OC(C)(C)C)C(=O)C(C)(C)O4)n2)cc(OC)c1OC.

What is the InChIKey of ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite?

The InChIKey is DKKXXMSBUYNHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42FN6O8P/c1-29(2,3)45-47(46-30(4,5)6)43-17-38-26-20(44-31(7,8)27(38)39)12-13-23(36-26)35-25-19(32)16-33-28(37-25)34-18-14-21(40-9)24(42-11)22(15-18)41-10/h12-16H,17H2,1-11H3,(H2,33,34,35,36,37).

What are the key properties of ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite?

ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite has a molecular weight of 676.68 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl [6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl phosphite is sourced from PubChem (CID 170370406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).