(1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

C23H24ClN5O3 — CID 88567500

About (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate

(1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 88567500) has the molecular formula C23H24ClN5O3 and a molecular weight of 453.93 g/mol. Its IUPAC name is (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
• PubChem CID: 88567500
• Molecular Formula: C23H24ClN5O3
• Molecular Weight: 453.93 g/mol
• Exact Mass: 453.16
• IUPAC Name: (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
• SMILES: [C-]#[N+]c1ccc(Nc2ncnc(O[C@H]3CC4CCC3N4C(=O)OC3(C)CC3)c2C)c(Cl)c1
• InChI: InChI=1S/C23H24ClN5O3/c1-13-20(28-17-6-4-14(25-3)10-16(17)24)26-12-27-21(13)31-19-11-15-5-7-18(19)29(15)22(30)32-23(2)8-9-23/h4,6,10,12,15,18-19H,5,7-9,11H2,1-2H3,(H,26,27,28)/t15?,18?,19-/m0/s1
• InChIKey: JCGGAHBSCAWCJK-PPSBMQLTSA-N
• XLogP: 5.41
• TPSA: 80.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.93
LogP ≤ 5	5.41
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) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The IUPAC name of (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 88567500) is (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is [C-]#[N+]c1ccc(Nc2ncnc(O[C@H]3CC4CCC3N4C(=O)OC3(C)CC3)c2C)c(Cl)c1.

What is the InChIKey of (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The InChIKey is JCGGAHBSCAWCJK-PPSBMQLTSA-N. The full InChI is InChI=1S/C23H24ClN5O3/c1-13-20(28-17-6-4-14(25-3)10-16(17)24)26-12-27-21(13)31-19-11-15-5-7-18(19)29(15)22(30)32-23(2)8-9-23/h4,6,10,12,15,18-19H,5,7-9,11H2,1-2H3,(H,26,27,28)/t15?,18?,19-/m0/s1.

What are the key properties of (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate?

(1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 453.93 g/mol, XLogP of 5.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) (2S)-2-[6-(2-chloro-4-isocyanoanilino)-5-methylpyrimidin-4-yl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 88567500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).