5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid

C23H20FN5O5 — CID 66713718

About 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid

5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid (PubChem CID 66713718) has the molecular formula C23H20FN5O5 and a molecular weight of 465.44 g/mol. Its IUPAC name is 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid.

Molecular Properties

• Compound Name: 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid
• PubChem CID: 66713718
• Molecular Formula: C23H20FN5O5
• Molecular Weight: 465.44 g/mol
• Exact Mass: 465.14
• IUPAC Name: 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid
• SMILES: O=C1CCCCc2cc(Nc3ncc(F)c(Nc4ccc5oc(=O)[nH]c5c4)n3)ccc21.O=CO
• InChI: InChI=1S/C22H18FN5O3.CH2O2/c23-16-11-24-21(26-13-5-7-15-12(9-13)3-1-2-4-18(15)29)28-20(16)25-14-6-8-19-17(10-14)27-22(30)31-19;2-1-3/h5-11H,1-4H2,(H,27,30)(H2,24,25,26,28);1H,(H,2,3)
• InChIKey: CWBPCZOPZSAPOY-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 150.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.44
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid?

The IUPAC name of 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid (CID 66713718) is 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid.

What is the SMILES notation for 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid?

The canonical SMILES for 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid is O=C1CCCCc2cc(Nc3ncc(F)c(Nc4ccc5oc(=O)[nH]c5c4)n3)ccc21.O=CO.

What is the InChIKey of 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid?

The InChIKey is CWBPCZOPZSAPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN5O3.CH2O2/c23-16-11-24-21(26-13-5-7-15-12(9-13)3-1-2-4-18(15)29)28-20(16)25-14-6-8-19-17(10-14)27-22(30)31-19;2-1-3/h5-11H,1-4H2,(H,27,30)(H2,24,25,26,28);1H,(H,2,3).

What are the key properties of 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid?

5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid has a molecular weight of 465.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-fluoro-2-[(5-oxo-6,7,8,9-tetrahydrobenzo[7]annulen-2-yl)amino]pyrimidin-4-yl]amino]-3H-1,3-benzoxazol-2-one;formic acid is sourced from PubChem (CID 66713718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).