4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol

C28H24N8O — CID 136504259

IUPAC4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
SMILESOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ncccn7)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C28H24N8O/c37-21-6-2-18(3-7-21)26-31-22-8-4-19(16-24(22)33-26)27-32-23-9-5-20(17-25(23)34-27)35-12-14-36(15-13-35)28-29-10-1-11-30-28/h1-11,16-17,37H,12-15H2,(H,31,33)(H,32,34)
InChIKeyGEVYUSHAKOOUER-UHFFFAOYSA-N
MW488.56 g/mol
LogP4.60
Rot. Bonds4

About 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol

4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol (PubChem CID 136504259) has the molecular formula C28H24N8O and a molecular weight of 488.56 g/mol. Its IUPAC name is 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol.

Molecular Properties

Compound Name4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
PubChem CID136504259
Molecular FormulaC28H24N8O
Molecular Weight488.56 g/mol
Exact Mass488.21
IUPAC Name4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol
SMILESOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ncccn7)CC6)cc5[nH]4)cc3[nH]2)cc1
InChIInChI=1S/C28H24N8O/c37-21-6-2-18(3-7-21)26-31-22-8-4-19(16-24(22)33-26)27-32-23-9-5-20(17-25(23)34-27)35-12-14-36(15-13-35)28-29-10-1-11-30-28/h1-11,16-17,37H,12-15H2,(H,31,33)(H,32,34)
InChIKeyGEVYUSHAKOOUER-UHFFFAOYSA-N
XLogP4.60
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol?
The IUPAC name of 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol (CID 136504259) is 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol.
What is the SMILES notation for 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol?
The canonical SMILES for 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol is Oc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(c7ncccn7)CC6)cc5[nH]4)cc3[nH]2)cc1.
What is the InChIKey of 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol?
The InChIKey is GEVYUSHAKOOUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N8O/c37-21-6-2-18(3-7-21)26-31-22-8-4-19(16-24(22)33-26)27-32-23-9-5-20(17-25(23)34-27)35-12-14-36(15-13-35)28-29-10-1-11-30-28/h1-11,16-17,37H,12-15H2,(H,31,33)(H,32,34).
What are the key properties of 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol?
4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol has a molecular weight of 488.56 g/mol, XLogP of 4.60, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-(4-pyrimidin-2-ylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenol is sourced from PubChem (CID 136504259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).