propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate

C22H23FN6O3 — CID 58735262

About propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate

propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate (PubChem CID 58735262) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate
• PubChem CID: 58735262
• Molecular Formula: C22H23FN6O3
• Molecular Weight: 438.46 g/mol
• Exact Mass: 438.18
• IUPAC Name: propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate
• SMILES: [C-]#[N+]c1ccc(-c2c3ncnc(OC4CCN(C(=O)OC(C)C)CC4)c3nn2C)c(F)c1
• InChI: InChI=1S/C22H23FN6O3/c1-13(2)31-22(30)29-9-7-15(8-10-29)32-21-19-18(25-12-26-21)20(28(4)27-19)16-6-5-14(24-3)11-17(16)23/h5-6,11-13,15H,7-10H2,1-2,4H3
• InChIKey: LUFYIBYFCCJLEG-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 86.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.46
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate?

The IUPAC name of propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate (CID 58735262) is propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate is [C-]#[N+]c1ccc(-c2c3ncnc(OC4CCN(C(=O)OC(C)C)CC4)c3nn2C)c(F)c1.

What is the InChIKey of propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate?

The InChIKey is LUFYIBYFCCJLEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-13(2)31-22(30)29-9-7-15(8-10-29)32-21-19-18(25-12-26-21)20(28(4)27-19)16-6-5-14(24-3)11-17(16)23/h5-6,11-13,15H,7-10H2,1-2,4H3.

What are the key properties of propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate?

propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 58735262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).