5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C22H25N7 — CID 169376939

About 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376939) has the molecular formula C22H25N7 and a molecular weight of 387.49 g/mol. Its IUPAC name is 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

• Compound Name: 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• PubChem CID: 169376939
• Molecular Formula: C22H25N7
• Molecular Weight: 387.49 g/mol
• Exact Mass: 387.22
• IUPAC Name: 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
• SMILES: Cc1ccc2nc(-c3cccc(N4C(N)=NC(N)=NC45CCCCC5)c3)[nH]c2c1
• InChI: InChI=1S/C22H25N7/c1-14-8-9-17-18(12-14)26-19(25-17)15-6-5-7-16(13-15)29-21(24)27-20(23)28-22(29)10-3-2-4-11-22/h5-9,12-13H,2-4,10-11H2,1H3,(H,25,26)(H4,23,24,27,28)
• InChIKey: UOMXYMPPZANPSB-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 108.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.49
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The IUPAC name of 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376939) is 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

What is the SMILES notation for 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The canonical SMILES for 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1ccc2nc(-c3cccc(N4C(N)=NC(N)=NC45CCCCC5)c3)[nH]c2c1.

What is the InChIKey of 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

The InChIKey is UOMXYMPPZANPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7/c1-14-8-9-17-18(12-14)26-19(25-17)15-6-5-7-16(13-15)29-21(24)27-20(23)28-22(29)10-3-2-4-11-22/h5-9,12-13H,2-4,10-11H2,1H3,(H,25,26)(H4,23,24,27,28).

What are the key properties of 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?

5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 387.49 g/mol, XLogP of 3.65, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(6-methyl-1H-benzimidazol-2-yl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).