1-aminopropyl [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 hydrogen phosphate

C26H33FN7O9P — CID 143681383

About 1-aminopropyl [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 hydrogen phosphate

1-aminopropyl [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 hydrogen phosphate (PubChem CID 143681383) has the molecular formula C26H33FN7O9P and a molecular weight of 637.56 g/mol. Its IUPAC name is 1-aminopropyl [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 hydrogen phosphate.

Molecular Properties

• Compound Name: 1-aminopropyl [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 hydrogen phosphate
• PubChem CID: 143681383
• Molecular Formula: C26H33FN7O9P
• Molecular Weight: 637.56 g/mol
• Exact Mass: 637.21
• IUPAC Name: 1-aminopropyl [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 hydrogen phosphate
• SMILES: CCC(N)OP(=O)(O)OCN1C(=O)C(C)(C)Oc2ccc(Nc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3F)nc21
• InChI: InChI=1S/C26H33FN7O9P/c1-7-19(28)43-44(36,37)41-13-34-23-16(42-26(2,3)24(34)35)8-9-20(32-23)31-22-15(27)12-29-25(33-22)30-14-10-17(38-4)21(40-6)18(11-14)39-5/h8-12,19H,7,13,28H2,1-6H3,(H,36,37)(H2,29,30,31,32,33)
• InChIKey: WKWLZDOWZJBLAF-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 201.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.56
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-aminopropyl [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 hydrogen phosphate?

The IUPAC name of 1-aminopropyl [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 hydrogen phosphate (CID 143681383) is 1-aminopropyl [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 hydrogen phosphate.

What is the SMILES notation for 1-aminopropyl [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 hydrogen phosphate?

The canonical SMILES for 1-aminopropyl [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 hydrogen phosphate is CCC(N)OP(=O)(O)OCN1C(=O)C(C)(C)Oc2ccc(Nc3nc(Nc4cc(OC)c(OC)c(OC)c4)ncc3F)nc21.

What is the InChIKey of 1-aminopropyl [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 hydrogen phosphate?

The InChIKey is WKWLZDOWZJBLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN7O9P/c1-7-19(28)43-44(36,37)41-13-34-23-16(42-26(2,3)24(34)35)8-9-20(32-23)31-22-15(27)12-29-25(33-22)30-14-10-17(38-4)21(40-6)18(11-14)39-5/h8-12,19H,7,13,28H2,1-6H3,(H,36,37)(H2,29,30,31,32,33).

What are the key properties of 1-aminopropyl [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 hydrogen phosphate?

1-aminopropyl [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 hydrogen phosphate has a molecular weight of 637.56 g/mol, XLogP of 3.81, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-aminopropyl [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 hydrogen phosphate is sourced from PubChem (CID 143681383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).