methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate

C23H20ClN5O4 — CID 71048864

About methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate

methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate (PubChem CID 71048864) has the molecular formula C23H20ClN5O4 and a molecular weight of 465.90 g/mol. Its IUPAC name is methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate
• PubChem CID: 71048864
• Molecular Formula: C23H20ClN5O4
• Molecular Weight: 465.90 g/mol
• Exact Mass: 465.12
• IUPAC Name: methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(C#N)c(-c2cncc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)n2)c1
• InChI: InChI=1S/C23H20ClN5O4/c1-23(2,3)33-22(31)29(16-7-5-6-15(24)9-16)20-13-26-12-19(28-20)17-8-14(21(30)32-4)11-27-18(17)10-25/h5-9,11-13H,1-4H3
• InChIKey: YSGHSTJGGGNCHY-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 118.30 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.90
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate?

The IUPAC name of methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate (CID 71048864) is methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate.

What is the SMILES notation for methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate?

The canonical SMILES for methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate is COC(=O)c1cnc(C#N)c(-c2cncc(N(C(=O)OC(C)(C)C)c3cccc(Cl)c3)n2)c1.

What is the InChIKey of methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate?

The InChIKey is YSGHSTJGGGNCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O4/c1-23(2,3)33-22(31)29(16-7-5-6-15(24)9-16)20-13-26-12-19(28-20)17-8-14(21(30)32-4)11-27-18(17)10-25/h5-9,11-13H,1-4H3.

What are the key properties of methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate?

methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate has a molecular weight of 465.90 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[6-[3-chloro-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]pyrazin-2-yl]-6-cyanopyridine-3-carboxylate is sourced from PubChem (CID 71048864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).