8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine

C26H29N9 — CID 158220694

IUPAC8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCc1nc(-c2nc3ccc(N4CCN(C)CC4)cc3n2Cc2ccccn2)cn2c(C)nnc12
InChIInChI=1S/C26H29N9/c1-4-21-26-31-30-18(2)34(26)17-23(28-21)25-29-22-9-8-20(33-13-11-32(3)12-14-33)15-24(22)35(25)16-19-7-5-6-10-27-19/h5-10,15,17H,4,11-14,16H2,1-3H3
InChIKeyCPQKLYUEHHIAKK-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.21
Rot. Bonds5

About 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine

8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 158220694) has the molecular formula C26H29N9 and a molecular weight of 467.58 g/mol. Its IUPAC name is 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID158220694
Molecular FormulaC26H29N9
Molecular Weight467.58 g/mol
Exact Mass467.25
IUPAC Name8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCCc1nc(-c2nc3ccc(N4CCN(C)CC4)cc3n2Cc2ccccn2)cn2c(C)nnc12
InChIInChI=1S/C26H29N9/c1-4-21-26-31-30-18(2)34(26)17-23(28-21)25-29-22-9-8-20(33-13-11-32(3)12-14-33)15-24(22)35(25)16-19-7-5-6-10-27-19/h5-10,15,17H,4,11-14,16H2,1-3H3
InChIKeyCPQKLYUEHHIAKK-UHFFFAOYSA-N
XLogP3.21
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine (CID 158220694) is 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine is CCc1nc(-c2nc3ccc(N4CCN(C)CC4)cc3n2Cc2ccccn2)cn2c(C)nnc12.
What is the InChIKey of 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is CPQKLYUEHHIAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9/c1-4-21-26-31-30-18(2)34(26)17-23(28-21)25-29-22-9-8-20(33-13-11-32(3)12-14-33)15-24(22)35(25)16-19-7-5-6-10-27-19/h5-10,15,17H,4,11-14,16H2,1-3H3.
What are the key properties of 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine?
8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 467.58 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-3-methyl-6-[6-(4-methylpiperazin-1-yl)-1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 158220694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).