2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid

C29H22N12O2 — CID 19610985

About 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid

2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid (PubChem CID 19610985) has the molecular formula C29H22N12O2 and a molecular weight of 570.58 g/mol. Its IUPAC name is 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid
• PubChem CID: 19610985
• Molecular Formula: C29H22N12O2
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.20
• IUPAC Name: 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1
• InChI: InChI=1S/C29H22N12O2/c42-23(43)16-11-12-19-20(15-16)35-25(34-19)37-27-40-28(21-9-3-5-13-30-21)29(41-27,22-10-4-6-14-31-22)39-26(38-28)36-24-32-17-7-1-2-8-18(17)33-24/h1-15H,(H,42,43)(H3,32,33,36,38,39)(H3,34,35,37,40,41)
• InChIKey: NYBVLEUQGPZBNX-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 193.28 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid (CID 19610985) is 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.

What is the InChIKey of 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid?

The InChIKey is NYBVLEUQGPZBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N12O2/c42-23(43)16-11-12-19-20(15-16)35-25(34-19)37-27-40-28(21-9-3-5-13-30-21)29(41-27,22-10-4-6-14-31-22)39-26(38-28)36-24-32-17-7-1-2-8-18(17)33-24/h1-15H,(H,42,43)(H3,32,33,36,38,39)(H3,34,35,37,40,41).

What are the key properties of 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid?

2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 570.58 g/mol, XLogP of 3.08, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 19610985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).