3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol

C22H18N8O — CID 54584039

IUPAC3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCc3ccccn3)n2)c1
InChIInChI=1S/C22H18N8O/c31-17-8-5-7-15(12-17)27-22-28-18-9-1-2-10-19(18)30(22)21-26-14-25-20(29-21)24-13-16-6-3-4-11-23-16/h1-12,14,31H,13H2,(H,27,28)(H,24,25,26,29)
InChIKeyLLBFTBBDYSBXLA-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.67
Rot. Bonds6

About 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol

3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol (PubChem CID 54584039) has the molecular formula C22H18N8O and a molecular weight of 410.44 g/mol. Its IUPAC name is 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol
PubChem CID54584039
Molecular FormulaC22H18N8O
Molecular Weight410.44 g/mol
Exact Mass410.16
IUPAC Name3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol
SMILESOc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCc3ccccn3)n2)c1
InChIInChI=1S/C22H18N8O/c31-17-8-5-7-15(12-17)27-22-28-18-9-1-2-10-19(18)30(22)21-26-14-25-20(29-21)24-13-16-6-3-4-11-23-16/h1-12,14,31H,13H2,(H,27,28)(H,24,25,26,29)
InChIKeyLLBFTBBDYSBXLA-UHFFFAOYSA-N
XLogP3.67
TPSA113.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol with MolForge

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Related Compounds

1-[4-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)anilino]-1,3,5-triazin-2-yl]-N-(pyridin-2-ylmethyl)benzimidazol-2-amine
CID 23535649
3-[[4-[2-[(4-methoxyphenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 23535805
5-[[4-[2-[(4-chlorophenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]-2-methoxybenzene-1,3-diol
CID 142056761
3-(2-pyridin-2-ylethylamino)phenol
CID 15597531
N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536696
2-[3-[[4-(2-chlorobenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 22496137
2-N,4-N-diphenyl-6-N-(pyridin-2-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 67212949
N-(pyridin-2-ylmethyl)-1,3,5-triazin-2-amine
CID 123270108
5-N-(3-fluorophenyl)-3-N-(pyridin-2-ylmethyl)-1,2,4-triazine-3,5-diamine
CID 112952121
3-[[6-(pyridin-2-ylmethylamino)pyrimidin-4-yl]amino]benzoic acid
CID 113193062
3-[[1-(4-amino-6-methyl-1,3,5-triazin-2-yl)benzimidazol-2-yl]amino]benzonitrile
CID 46892463
4-N-(3-bromophenyl)-2-methyl-6-N-(pyridin-2-ylmethyl)pyrimidine-4,6-diamine
CID 112873333

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol?
The IUPAC name of 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol (CID 54584039) is 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol is Oc1cccc(Nc2nc3ccccc3n2-c2ncnc(NCc3ccccn3)n2)c1.
What is the InChIKey of 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol?
The InChIKey is LLBFTBBDYSBXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N8O/c31-17-8-5-7-15(12-17)27-22-28-18-9-1-2-10-19(18)30(22)21-26-14-25-20(29-21)24-13-16-6-3-4-11-23-16/h1-12,14,31H,13H2,(H,27,28)(H,24,25,26,29).
What are the key properties of 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol?
3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol has a molecular weight of 410.44 g/mol, XLogP of 3.67, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(pyridin-2-ylmethylamino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 54584039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).