[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]methoxy-trihydroxyphosphanium

C23H27FN6O9P+ — CID 117072043

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]methoxy-trihydroxyphosphanium
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(CO[P+](O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C23H27FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10,32-34H,11H2,1-5H3,(H2,25,26,27,28,29)/q+1
InChIKeyNENJRLFEVVYLQY-UHFFFAOYSA-N
MW581.47 g/mol
LogP2.66
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]methoxy-trihydroxyphosphanium

[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]methoxy-trihydroxyphosphanium (PubChem CID 117072043) has the molecular formula C23H27FN6O9P+ and a molecular weight of 581.47 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]methoxy-trihydroxyphosphanium.

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]methoxy-trihydroxyphosphanium
PubChem CID117072043
Molecular FormulaC23H27FN6O9P+
Molecular Weight581.47 g/mol
Exact Mass581.16
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]methoxy-trihydroxyphosphanium
SMILESCOc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(CO[P+](O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC
InChIInChI=1S/C23H27FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10,32-34H,11H2,1-5H3,(H2,25,26,27,28,29)/q+1
InChIKeyNENJRLFEVVYLQY-UHFFFAOYSA-N
XLogP2.66
TPSA189.88 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.47
LogP ≤ 52.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

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]methoxy-trihydroxyphosphanium 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]methoxy-trihydroxyphosphanium?
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]methoxy-trihydroxyphosphanium (CID 117072043) 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]methoxy-trihydroxyphosphanium.
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]methoxy-trihydroxyphosphanium?
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]methoxy-trihydroxyphosphanium is COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(CO[P+](O)(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]methoxy-trihydroxyphosphanium?
The InChIKey is NENJRLFEVVYLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10,32-34H,11H2,1-5H3,(H2,25,26,27,28,29)/q+1.
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]methoxy-trihydroxyphosphanium?
[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]methoxy-trihydroxyphosphanium has a molecular weight of 581.47 g/mol, XLogP of 2.66, 10 rotatable bonds, 5 hydrogen bond donors, and 14 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]methoxy-trihydroxyphosphanium is sourced from PubChem (CID 117072043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).