(1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C23H22ClF2N5O4 — CID 88567534

About (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 88567534) has the molecular formula C23H22ClF2N5O4 and a molecular weight of 505.91 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 88567534
• Molecular Formula: C23H22ClF2N5O4
• Molecular Weight: 505.91 g/mol
• Exact Mass: 505.13
• IUPAC Name: (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: [C-]#[N+]c1cc(F)c(Nc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)c(Cl)c1
• InChI: InChI=1S/C23H22ClF2N5O4/c1-23(3-4-23)35-22(32)31-7-12-9-33-10-13(8-31)19(12)34-21-17(26)20(28-11-29-21)30-18-15(24)5-14(27-2)6-16(18)25/h5-6,11-13,19H,3-4,7-10H2,1H3,(H,28,29,30)
• InChIKey: XNOLGQRTUPOMTH-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 90.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.91
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
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 (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 88567534) is (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1cc(F)c(Nc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)c(Cl)c1.

What is the InChIKey of (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is XNOLGQRTUPOMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N5O4/c1-23(3-4-23)35-22(32)31-7-12-9-33-10-13(8-31)19(12)34-21-17(26)20(28-11-29-21)30-18-15(24)5-14(27-2)6-16(18)25/h5-6,11-13,19H,3-4,7-10H2,1H3,(H,28,29,30).

What are the key properties of (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

(1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 505.91 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 88567534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).