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

C24H25ClFN5O4 — CID 88567538

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

(1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 88567538) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-methylpyrimidin-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-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 88567538
• Molecular Formula: C24H25ClFN5O4
• Molecular Weight: 501.95 g/mol
• Exact Mass: 501.16
• IUPAC Name: (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-methylpyrimidin-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)c2C)c(Cl)c1
• InChI: InChI=1S/C24H25ClFN5O4/c1-13-21(30-19-17(25)6-16(27-3)7-18(19)26)28-12-29-22(13)34-20-14-8-31(9-15(20)11-33-10-14)23(32)35-24(2)4-5-24/h6-7,12,14-15,20H,4-5,8-11H2,1-2H3,(H,28,29,30)
• InChIKey: CWLCPVSDEVVGBG-UHFFFAOYSA-N
• XLogP: 4.89
• 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	501.95
LogP ≤ 5	4.89
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-methylpyrimidin-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-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 88567538) is (1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-methylpyrimidin-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-methylpyrimidin-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-methylpyrimidin-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)c2C)c(Cl)c1.

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

The InChIKey is CWLCPVSDEVVGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c1-13-21(30-19-17(25)6-16(27-3)7-18(19)26)28-12-29-22(13)34-20-14-8-31(9-15(20)11-33-10-14)23(32)35-24(2)4-5-24/h6-7,12,14-15,20H,4-5,8-11H2,1-2H3,(H,28,29,30).

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

(1-methylcyclopropyl) 9-[6-(2-chloro-6-fluoro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 501.95 g/mol, XLogP of 4.89, 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-methylpyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 88567538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).