[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 dihydrogen phosphite

C23H26FN6O8P — CID 134377958

IUPAC[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 dihydrogen phosphite
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C23H26FN6O8P/c1-23(2)21(31)30(11-37-39(32)33)20-14(38-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(34-3)18(36-5)16(9-12)35-4/h6-10,32-33H,11H2,1-5H3,(H2,25,26,27,28,29)
InChIKeyZLHYIAOOOFJBAN-UHFFFAOYSA-N
MW564.47 g/mol
LogP3.21
Rot. Bonds10

About [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 dihydrogen phosphite

[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 dihydrogen phosphite (PubChem CID 134377958) has the molecular formula C23H26FN6O8P and a molecular weight of 564.47 g/mol. Its IUPAC name is [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 dihydrogen phosphite.

Molecular Properties

Compound Name[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 dihydrogen phosphite
PubChem CID134377958
Molecular FormulaC23H26FN6O8P
Molecular Weight564.47 g/mol
Exact Mass564.15
IUPAC Name[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 dihydrogen phosphite
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C23H26FN6O8P/c1-23(2)21(31)30(11-37-39(32)33)20-14(38-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(34-3)18(36-5)16(9-12)35-4/h6-10,32-33H,11H2,1-5H3,(H2,25,26,27,28,29)
InChIKeyZLHYIAOOOFJBAN-UHFFFAOYSA-N
XLogP3.21
TPSA169.65 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 53.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [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 dihydrogen phosphite with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [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 dihydrogen phosphite?
The IUPAC name of [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 dihydrogen phosphite (CID 134377958) is [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 dihydrogen phosphite.
What is the SMILES notation for [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 dihydrogen phosphite?
The canonical SMILES for [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 dihydrogen phosphite is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC.
What is the InChIKey of [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 dihydrogen phosphite?
The InChIKey is ZLHYIAOOOFJBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN6O8P/c1-23(2)21(31)30(11-37-39(32)33)20-14(38-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(34-3)18(36-5)16(9-12)35-4/h6-10,32-33H,11H2,1-5H3,(H2,25,26,27,28,29).
What are the key properties of [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 dihydrogen phosphite?
[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 dihydrogen phosphite has a molecular weight of 564.47 g/mol, XLogP of 3.21, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 dihydrogen phosphite is sourced from PubChem (CID 134377958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).