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

C27H32ClN5O4 — CID 58414581

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

(1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 58414581) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is (1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 58414581
• Molecular Formula: C27H32ClN5O4
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.21
• IUPAC Name: (1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: [C-]#[N+]c1ccc(Nc2ncnc(OC3C4CN(C(=O)OC5(C)CCC5)CC3C(C)OC4C)c2C)c(Cl)c1
• InChI: InChI=1S/C27H32ClN5O4/c1-15-24(32-22-8-7-18(29-5)11-21(22)28)30-14-31-25(15)36-23-19-12-33(13-20(23)17(3)35-16(19)2)26(34)37-27(4)9-6-10-27/h7-8,11,14,16-17,19-20,23H,6,9-10,12-13H2,1-4H3,(H,30,31,32)
• InChIKey: XIGXWKMQQCPZMM-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 90.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	5.91
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-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of (1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 58414581) is (1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

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

The canonical SMILES for (1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc(OC3C4CN(C(=O)OC5(C)CCC5)CC3C(C)OC4C)c2C)c(Cl)c1.

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

The InChIKey is XIGXWKMQQCPZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-15-24(32-22-8-7-18(29-5)11-21(22)28)30-14-31-25(15)36-23-19-12-33(13-20(23)17(3)35-16(19)2)26(34)37-27(4)9-6-10-27/h7-8,11,14,16-17,19-20,23H,6,9-10,12-13H2,1-4H3,(H,30,31,32).

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

(1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 526.04 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclobutyl) 9-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-2,4-dimethyl-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 58414581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).