[5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate

C24H17FN6O5 — CID 140852833

About [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate

[5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate (PubChem CID 140852833) has the molecular formula C24H17FN6O5 and a molecular weight of 488.44 g/mol. Its IUPAC name is [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate.

Molecular Properties

• Compound Name: [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
• PubChem CID: 140852833
• Molecular Formula: C24H17FN6O5
• Molecular Weight: 488.44 g/mol
• Exact Mass: 488.12
• IUPAC Name: [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate
• SMILES: COc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)n(OC=O)c4c3)n2)ccc1-c1ccncc1
• InChI: InChI=1S/C24H17FN6O5/c1-34-21-11-16(2-4-17(21)14-6-8-26-9-7-14)29-23-27-12-18(25)22(30-23)28-15-3-5-20-19(10-15)31(35-13-32)24(33)36-20/h2-13H,1H3,(H2,27,28,29,30)
• InChIKey: JFONFGWMHKTBEZ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 133.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.44
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate?

The IUPAC name of [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate (CID 140852833) is [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate.

What is the SMILES notation for [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate?

The canonical SMILES for [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate is COc1cc(Nc2ncc(F)c(Nc3ccc4oc(=O)n(OC=O)c4c3)n2)ccc1-c1ccncc1.

What is the InChIKey of [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate?

The InChIKey is JFONFGWMHKTBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN6O5/c1-34-21-11-16(2-4-17(21)14-6-8-26-9-7-14)29-23-27-12-18(25)22(30-23)28-15-3-5-20-19(10-15)31(35-13-32)24(33)36-20/h2-13H,1H3,(H2,27,28,29,30).

What are the key properties of [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate?

[5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate has a molecular weight of 488.44 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-fluoro-2-(3-methoxy-4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]-2-oxo-1,3-benzoxazol-3-yl] formate is sourced from PubChem (CID 140852833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).