4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride

C25H27ClN6O2 — CID 135857477

IUPAC4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.Cl.O
InChIInChI=1S/C25H24N6O.ClH.H2O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;;/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);1H;1H2
InChIKeyHTOUNUYWFONEJV-UHFFFAOYSA-N
MW478.98 g/mol
LogP3.83
Rot. Bonds3

About 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride

4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride (PubChem CID 135857477) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride
PubChem CID135857477
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride
SMILESCN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.Cl.O
InChIInChI=1S/C25H24N6O.ClH.H2O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;;/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);1H;1H2
InChIKeyHTOUNUYWFONEJV-UHFFFAOYSA-N
XLogP3.83
TPSA115.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride?
The IUPAC name of 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride (CID 135857477) is 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride.
What is the SMILES notation for 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride?
The canonical SMILES for 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride is CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1.Cl.O.
What is the InChIKey of 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride?
The InChIKey is HTOUNUYWFONEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O.ClH.H2O/c1-30-10-12-31(13-11-30)18-5-9-21-23(15-18)29-25(27-21)17-4-8-20-22(14-17)28-24(26-20)16-2-6-19(32)7-3-16;;/h2-9,14-15,32H,10-13H2,1H3,(H,26,28)(H,27,29);1H;1H2.
What are the key properties of 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride?
4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride has a molecular weight of 478.98 g/mol, XLogP of 3.83, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol;hydrate;hydrochloride is sourced from PubChem (CID 135857477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).