2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

C30H38N6O2 — CID 24800498

IUPAC2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cc(C)cc(NCc2ccc3nc(NC4CCN(CCO)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C30H38N6O2/c1-20-14-21(2)16-25(15-20)31-18-23-5-6-26-28(17-23)36(19-27-29(38)7-4-22(3)32-27)30(34-26)33-24-8-10-35(11-9-24)12-13-37/h4-7,14-17,24,31,37-38H,8-13,18-19H2,1-3H3,(H,33,34)
InChIKeyCMHZXSUJKLSWAB-UHFFFAOYSA-N
MW514.67 g/mol
LogP4.59
Rot. Bonds9

About 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol

2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (PubChem CID 24800498) has the molecular formula C30H38N6O2 and a molecular weight of 514.67 g/mol. Its IUPAC name is 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.

Molecular Properties

Compound Name2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
PubChem CID24800498
Molecular FormulaC30H38N6O2
Molecular Weight514.67 g/mol
Exact Mass514.31
IUPAC Name2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol
SMILESCc1cc(C)cc(NCc2ccc3nc(NC4CCN(CCO)CC4)n(Cc4nc(C)ccc4O)c3c2)c1
InChIInChI=1S/C30H38N6O2/c1-20-14-21(2)16-25(15-20)31-18-23-5-6-26-28(17-23)36(19-27-29(38)7-4-22(3)32-27)30(34-26)33-24-8-10-35(11-9-24)12-13-37/h4-7,14-17,24,31,37-38H,8-13,18-19H2,1-3H3,(H,33,34)
InChIKeyCMHZXSUJKLSWAB-UHFFFAOYSA-N
XLogP4.59
TPSA98.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The IUPAC name of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol (CID 24800498) is 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol.
What is the SMILES notation for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The canonical SMILES for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is Cc1cc(C)cc(NCc2ccc3nc(NC4CCN(CCO)CC4)n(Cc4nc(C)ccc4O)c3c2)c1.
What is the InChIKey of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
The InChIKey is CMHZXSUJKLSWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O2/c1-20-14-21(2)16-25(15-20)31-18-23-5-6-26-28(17-23)36(19-27-29(38)7-4-22(3)32-27)30(34-26)33-24-8-10-35(11-9-24)12-13-37/h4-7,14-17,24,31,37-38H,8-13,18-19H2,1-3H3,(H,33,34).
What are the key properties of 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol?
2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol has a molecular weight of 514.67 g/mol, XLogP of 4.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(3,5-dimethylanilino)methyl]-2-[[1-(2-hydroxyethyl)piperidin-4-yl]amino]benzimidazol-1-yl]methyl]-6-methylpyridin-3-ol is sourced from PubChem (CID 24800498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).