(1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate

C23H23ClFN5O3 — CID 88567403

About (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate

(1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 88567403) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
• PubChem CID: 88567403
• Molecular Formula: C23H23ClFN5O3
• Molecular Weight: 471.92 g/mol
• Exact Mass: 471.15
• IUPAC Name: (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate
• SMILES: [C-]#[N+]c1ccc(Nc2ncnc(OC3C4CCC3CN(C(=O)OC3(C)CC3)C4)c2F)c(Cl)c1
• InChI: InChI=1S/C23H23ClFN5O3/c1-23(7-8-23)33-22(31)30-10-13-3-4-14(11-30)19(13)32-21-18(25)20(27-12-28-21)29-17-6-5-15(26-2)9-16(17)24/h5-6,9,12-14,19H,3-4,7-8,10-11H2,1H3,(H,27,28,29)
• InChIKey: MJYMKTHMJZOZTG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 80.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.92
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 88567403) is (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc(OC3C4CCC3CN(C(=O)OC3(C)CC3)C4)c2F)c(Cl)c1.

What is the InChIKey of (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate?

The InChIKey is MJYMKTHMJZOZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-23(7-8-23)33-22(31)30-10-13-3-4-14(11-30)19(13)32-21-18(25)20(27-12-28-21)29-17-6-5-15(26-2)9-16(17)24/h5-6,9,12-14,19H,3-4,7-8,10-11H2,1H3,(H,27,28,29).

What are the key properties of (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate?

(1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 471.92 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 8-[6-(2-chloro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 88567403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).