2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C27H32N6O — CID 24800153

IUPAC2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc(CNc4ccccc4)cc32)n1
InChIInChI=1S/C27H32N6O/c1-19-8-11-26(34)24(29-19)18-33-25-16-20(17-28-21-6-4-3-5-7-21)9-10-23(25)31-27(33)30-22-12-14-32(2)15-13-22/h3-11,16,22,28,34H,12-15,17-18H2,1-2H3,(H,30,31)
InChIKeyGHRWSJSUKAHIMH-UHFFFAOYSA-N
MW456.59 g/mol
LogP4.61
Rot. Bonds7

About 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24800153) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID24800153
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc(CNc4ccccc4)cc32)n1
InChIInChI=1S/C27H32N6O/c1-19-8-11-26(34)24(29-19)18-33-25-16-20(17-28-21-6-4-3-5-7-21)9-10-23(25)31-27(33)30-22-12-14-32(2)15-13-22/h3-11,16,22,28,34H,12-15,17-18H2,1-2H3,(H,30,31)
InChIKeyGHRWSJSUKAHIMH-UHFFFAOYSA-N
XLogP4.61
TPSA78.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24800153) is 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1ccc(O)c(Cn2c(NC3CCN(C)CC3)nc3ccc(CNc4ccccc4)cc32)n1.
What is the InChIKey of 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is GHRWSJSUKAHIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O/c1-19-8-11-26(34)24(29-19)18-33-25-16-20(17-28-21-6-4-3-5-7-21)9-10-23(25)31-27(33)30-22-12-14-32(2)15-13-22/h3-11,16,22,28,34H,12-15,17-18H2,1-2H3,(H,30,31).
What are the key properties of 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 456.59 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(anilinomethyl)-2-[(1-methylpiperidin-4-yl)amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24800153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).