1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone

C24H26N6O — CID 154688928

IUPAC1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccncc1
InChIInChI=1S/C24H26N6O/c1-15-21(16(2)31)22(17-6-8-25-9-7-17)23(26-15)24-27-19-5-4-18(14-20(19)28-24)30-12-10-29(3)11-13-30/h4-9,14,26H,10-13H2,1-3H3,(H,27,28)
InChIKeyAQRHOBAJRUFMDD-UHFFFAOYSA-N
MW414.51 g/mol
LogP3.88
Rot. Bonds4

About 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone

1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone (PubChem CID 154688928) has the molecular formula C24H26N6O and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
PubChem CID154688928
Molecular FormulaC24H26N6O
Molecular Weight414.51 g/mol
Exact Mass414.22
IUPAC Name1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccncc1
InChIInChI=1S/C24H26N6O/c1-15-21(16(2)31)22(17-6-8-25-9-7-17)23(26-15)24-27-19-5-4-18(14-20(19)28-24)30-12-10-29(3)11-13-30/h4-9,14,26H,10-13H2,1-3H3,(H,27,28)
InChIKeyAQRHOBAJRUFMDD-UHFFFAOYSA-N
XLogP3.88
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone (CID 154688928) is 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(-c2nc3ccc(N4CCN(C)CC4)cc3[nH]2)c1-c1ccncc1.
What is the InChIKey of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone?
The InChIKey is AQRHOBAJRUFMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6O/c1-15-21(16(2)31)22(17-6-8-25-9-7-17)23(26-15)24-27-19-5-4-18(14-20(19)28-24)30-12-10-29(3)11-13-30/h4-9,14,26H,10-13H2,1-3H3,(H,27,28).
What are the key properties of 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone?
1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone has a molecular weight of 414.51 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-4-pyridin-4-yl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 154688928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).