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

C28H20F2N12 — CID 19610982

IUPAC2-N,5-N-bis(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(Nc5nc6ccc(F)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1
InChIInChI=1S/C28H20F2N12/c29-15-7-9-17-19(13-15)35-23(33-17)37-25-39-27(21-5-1-3-11-31-21)28(41-25,22-6-2-4-12-32-22)42-26(40-27)38-24-34-18-10-8-16(30)14-20(18)36-24/h1-14H,(H3,33,35,37,39,41)(H3,34,36,38,40,42)
InChIKeyMLKMFVLWTZTCMD-UHFFFAOYSA-N
MW562.55 g/mol
LogP3.66
Rot. Bonds4

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

2-N,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (PubChem CID 19610982) has the molecular formula C28H20F2N12 and a molecular weight of 562.55 g/mol. Its IUPAC name is 2-N,5-N-bis(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,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine
PubChem CID19610982
Molecular FormulaC28H20F2N12
Molecular Weight562.55 g/mol
Exact Mass562.19
IUPAC Name2-N,5-N-bis(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(Nc5nc6ccc(F)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1
InChIInChI=1S/C28H20F2N12/c29-15-7-9-17-19(13-15)35-23(33-17)37-25-39-27(21-5-1-3-11-31-21)28(41-25,22-6-2-4-12-32-22)42-26(40-27)38-24-34-18-10-8-16(30)14-20(18)36-24/h1-14H,(H3,33,35,37,39,41)(H3,34,36,38,40,42)
InChIKeyMLKMFVLWTZTCMD-UHFFFAOYSA-N
XLogP3.66
TPSA155.98 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 53.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N,5-N-bis(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,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine (CID 19610982) is 2-N,5-N-bis(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,5-N-bis(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,5-N-bis(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(Nc5nc6ccc(F)cc6[nH]5)NC4(c4ccccn4)N3)[nH]c2c1.
What is the InChIKey of 2-N,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
The InChIKey is MLKMFVLWTZTCMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F2N12/c29-15-7-9-17-19(13-15)35-23(33-17)37-25-39-27(21-5-1-3-11-31-21)28(41-25,22-6-2-4-12-32-22)42-26(40-27)38-24-34-18-10-8-16(30)14-20(18)36-24/h1-14H,(H3,33,35,37,39,41)(H3,34,36,38,40,42).
What are the key properties of 2-N,5-N-bis(6-fluoro-1H-benzimidazol-2-yl)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazole-2,5-diamine?
2-N,5-N-bis(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 562.55 g/mol, XLogP of 3.66, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,5-N-bis(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 19610982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).