[6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate

C22H21FN9O6P — CID 102358972

About [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate

[6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate (PubChem CID 102358972) has the molecular formula C22H21FN9O6P and a molecular weight of 557.44 g/mol. Its IUPAC name is [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
• PubChem CID: 102358972
• Molecular Formula: C22H21FN9O6P
• Molecular Weight: 557.44 g/mol
• Exact Mass: 557.13
• IUPAC Name: [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate
• SMILES: CC1(C)Oc2ccc(Nc3nc(Nc4cccc(-n5nccn5)c4)ncc3F)nc2N(COP(=O)(O)O)C1=O
• InChI: InChI=1S/C22H21FN9O6P/c1-22(2)20(33)31(12-37-39(34,35)36)19-16(38-22)6-7-17(29-19)28-18-15(23)11-24-21(30-18)27-13-4-3-5-14(10-13)32-25-8-9-26-32/h3-11H,12H2,1-2H3,(H2,34,35,36)(H2,24,27,28,29,30)
• InChIKey: PESLNMSAIZPGDH-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 189.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.44
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?

The IUPAC name of [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate (CID 102358972) is [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?

The canonical SMILES for [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate is CC1(C)Oc2ccc(Nc3nc(Nc4cccc(-n5nccn5)c4)ncc3F)nc2N(COP(=O)(O)O)C1=O.

What is the InChIKey of [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?

The InChIKey is PESLNMSAIZPGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN9O6P/c1-22(2)20(33)31(12-37-39(34,35)36)19-16(38-22)6-7-17(29-19)28-18-15(23)11-24-21(30-18)27-13-4-3-5-14(10-13)32-25-8-9-26-32/h3-11H,12H2,1-2H3,(H2,34,35,36)(H2,24,27,28,29,30).

What are the key properties of [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate?

[6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate has a molecular weight of 557.44 g/mol, XLogP of 2.65, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[[5-fluoro-2-[3-(triazol-2-yl)anilino]pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 102358972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).