[3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate

C25H26F4N6O5 — CID 166867262

About [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate

[3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate (PubChem CID 166867262) has the molecular formula C25H26F4N6O5 and a molecular weight of 566.51 g/mol. Its IUPAC name is [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate
• PubChem CID: 166867262
• Molecular Formula: C25H26F4N6O5
• Molecular Weight: 566.51 g/mol
• Exact Mass: 566.19
• IUPAC Name: [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(F)c1-n1c(C(F)(F)F)cc2c(N3CCN(NC(=O)OC(C)(C)C)CC3)ncnc2c1=O
• InChI: InChI=1S/C25H26F4N6O5/c1-14(36)39-17-7-5-6-16(26)20(17)35-18(25(27,28)29)12-15-19(22(35)37)30-13-31-21(15)33-8-10-34(11-9-33)32-23(38)40-24(2,3)4/h5-7,12-13H,8-11H2,1-4H3,(H,32,38)
• InChIKey: CYCRMVAQSSHXHF-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate?

The IUPAC name of [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate (CID 166867262) is [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate.

What is the SMILES notation for [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate?

The canonical SMILES for [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate is CC(=O)Oc1cccc(F)c1-n1c(C(F)(F)F)cc2c(N3CCN(NC(=O)OC(C)(C)C)CC3)ncnc2c1=O.

What is the InChIKey of [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate?

The InChIKey is CYCRMVAQSSHXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N6O5/c1-14(36)39-17-7-5-6-16(26)20(17)35-18(25(27,28)29)12-15-19(22(35)37)30-13-31-21(15)33-8-10-34(11-9-33)32-23(38)40-24(2,3)4/h5-7,12-13H,8-11H2,1-4H3,(H,32,38).

What are the key properties of [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate?

[3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate has a molecular weight of 566.51 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperazin-1-yl]-8-oxo-6-(trifluoromethyl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] acetate is sourced from PubChem (CID 166867262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).