2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine

C28H21FN12 — CID 19610973

IUPAC2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
SMILESFc1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1
InChIInChI=1S/C28H21FN12/c29-16-11-12-19-20(15-16)35-24(34-19)37-26-40-27(21-9-3-5-13-30-21)28(41-26,22-10-4-6-14-31-22)39-25(38-27)36-23-32-17-7-1-2-8-18(17)33-23/h1-15H,(H3,32,33,36,38,39)(H3,34,35,37,40,41)
InChIKeyNOZIGMRUQNDULU-UHFFFAOYSA-N
MW544.56 g/mol
LogP3.52
Rot. Bonds4

About 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine

2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (PubChem CID 19610973) has the molecular formula C28H21FN12 and a molecular weight of 544.56 g/mol. Its IUPAC name is 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
PubChem CID19610973
Molecular FormulaC28H21FN12
Molecular Weight544.56 g/mol
Exact Mass544.20
IUPAC Name2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
SMILESFc1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1
InChIInChI=1S/C28H21FN12/c29-16-11-12-19-20(15-16)35-24(34-19)37-26-40-27(21-9-3-5-13-30-21)28(41-26,22-10-4-6-14-31-22)39-25(38-27)36-23-32-17-7-1-2-8-18(17)33-23/h1-15H,(H3,32,33,36,38,39)(H3,34,35,37,40,41)
InChIKeyNOZIGMRUQNDULU-UHFFFAOYSA-N
XLogP3.52
TPSA155.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 53.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The IUPAC name of 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (CID 19610973) is 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine.
What is the SMILES notation for 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The canonical SMILES for 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine is Fc1ccc2nc(NC3=NC4(c5ccccn5)N=C(Nc5nc6ccccc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.
What is the InChIKey of 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The InChIKey is NOZIGMRUQNDULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN12/c29-16-11-12-19-20(15-16)35-24(34-19)37-26-40-27(21-9-3-5-13-30-21)28(41-26,22-10-4-6-14-31-22)39-25(38-27)36-23-32-17-7-1-2-8-18(17)33-23/h1-15H,(H3,32,33,36,38,39)(H3,34,35,37,40,41).
What are the key properties of 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine has a molecular weight of 544.56 g/mol, XLogP of 3.52, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1H-benzimidazol-2-yl)-5-N-(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine is sourced from PubChem (CID 19610973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).