6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole

C22H21ClN6 — CID 72707006

IUPAC6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole
SMILESCN1CCN(c2ccc(-c3nc4cc(-c5ccccn5)c(Cl)cc4[nH]3)cn2)CC1
InChIInChI=1S/C22H21ClN6/c1-28-8-10-29(11-9-28)21-6-5-15(14-25-21)22-26-19-12-16(17(23)13-20(19)27-22)18-4-2-3-7-24-18/h2-7,12-14H,8-11H2,1H3,(H,26,27)
InChIKeyKGPABWMNCOCTID-UHFFFAOYSA-N
MW404.91 g/mol
LogP4.09
Rot. Bonds3

About 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole

6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole (PubChem CID 72707006) has the molecular formula C22H21ClN6 and a molecular weight of 404.91 g/mol. Its IUPAC name is 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole
PubChem CID72707006
Molecular FormulaC22H21ClN6
Molecular Weight404.91 g/mol
Exact Mass404.15
IUPAC Name6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole
SMILESCN1CCN(c2ccc(-c3nc4cc(-c5ccccn5)c(Cl)cc4[nH]3)cn2)CC1
InChIInChI=1S/C22H21ClN6/c1-28-8-10-29(11-9-28)21-6-5-15(14-25-21)22-26-19-12-16(17(23)13-20(19)27-22)18-4-2-3-7-24-18/h2-7,12-14H,8-11H2,1H3,(H,26,27)
InChIKeyKGPABWMNCOCTID-UHFFFAOYSA-N
XLogP4.09
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole?
The IUPAC name of 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole (CID 72707006) is 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole.
What is the SMILES notation for 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole?
The canonical SMILES for 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole is CN1CCN(c2ccc(-c3nc4cc(-c5ccccn5)c(Cl)cc4[nH]3)cn2)CC1.
What is the InChIKey of 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole?
The InChIKey is KGPABWMNCOCTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6/c1-28-8-10-29(11-9-28)21-6-5-15(14-25-21)22-26-19-12-16(17(23)13-20(19)27-22)18-4-2-3-7-24-18/h2-7,12-14H,8-11H2,1H3,(H,26,27).
What are the key properties of 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole?
6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole has a molecular weight of 404.91 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-pyridin-2-yl-1H-benzimidazole is sourced from PubChem (CID 72707006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).