diamino [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 phosphate

C23H28FN8O9P — CID 90273622

About diamino [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 phosphate

diamino [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 phosphate (PubChem CID 90273622) has the molecular formula C23H28FN8O9P and a molecular weight of 610.50 g/mol. Its IUPAC name is diamino [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 phosphate.

Molecular Properties

• Compound Name: diamino [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 phosphate
• PubChem CID: 90273622
• Molecular Formula: C23H28FN8O9P
• Molecular Weight: 610.50 g/mol
• Exact Mass: 610.17
• IUPAC Name: diamino [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 phosphate
• SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(ON)ON)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
• InChI: InChI=1S/C23H28FN8O9P/c1-23(2)21(33)32(11-38-42(34,40-25)41-26)20-14(39-23)6-7-17(30-20)29-19-13(24)10-27-22(31-19)28-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11,25-26H2,1-5H3,(H2,27,28,29,30,31)
• InChIKey: XVTQBTGYDKFORK-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 216.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.50
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of diamino [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 phosphate?

The IUPAC name of diamino [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 phosphate (CID 90273622) is diamino [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 phosphate.

What is the SMILES notation for diamino [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 phosphate?

The canonical SMILES for diamino [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 phosphate is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(ON)ON)C(=O)C(C)(C)O4)n2)cc(OC)c1OC.

What is the InChIKey of diamino [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 phosphate?

The InChIKey is XVTQBTGYDKFORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN8O9P/c1-23(2)21(33)32(11-38-42(34,40-25)41-26)20-14(39-23)6-7-17(30-20)29-19-13(24)10-27-22(31-19)28-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11,25-26H2,1-5H3,(H2,27,28,29,30,31).

What are the key properties of diamino [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 phosphate?

diamino [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 phosphate has a molecular weight of 610.50 g/mol, XLogP of 2.89, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for diamino [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 phosphate is sourced from PubChem (CID 90273622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).