4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid

C20H20N6O3 — CID 91006690

About 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid

4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid (PubChem CID 91006690) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid
• PubChem CID: 91006690
• Molecular Formula: C20H20N6O3
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.16
• IUPAC Name: 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid
• SMILES: Nc1ncc(C2=CC(C(=O)CCC(=O)O)NCC2)nc1-c1nc2ccccc2[nH]1
• InChI: InChI=1S/C20H20N6O3/c21-19-18(20-25-12-3-1-2-4-13(12)26-20)24-15(10-23-19)11-7-8-22-14(9-11)16(27)5-6-17(28)29/h1-4,9-10,14,22H,5-8H2,(H2,21,23)(H,25,26)(H,28,29)
• InChIKey: IVMJILPQKMIYJV-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 146.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid (CID 91006690) is 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid is Nc1ncc(C2=CC(C(=O)CCC(=O)O)NCC2)nc1-c1nc2ccccc2[nH]1.

What is the InChIKey of 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid?

The InChIKey is IVMJILPQKMIYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c21-19-18(20-25-12-3-1-2-4-13(12)26-20)24-15(10-23-19)11-7-8-22-14(9-11)16(27)5-6-17(28)29/h1-4,9-10,14,22H,5-8H2,(H2,21,23)(H,25,26)(H,28,29).

What are the key properties of 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid?

4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid has a molecular weight of 392.42 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-amino-6-(1H-benzimidazol-2-yl)pyrazin-2-yl]-1,2,3,6-tetrahydropyridin-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 91006690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).