3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid

C26H23N7O5 — CID 23535788

IUPAC3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
SMILESCOc1cc(Nc2ncnc(-n3c(Nc4cccc(C(=O)O)c4)nc4ccccc43)n2)cc(OC)c1OC
InChIInChI=1S/C26H23N7O5/c1-36-20-12-17(13-21(37-2)22(20)38-3)29-24-27-14-28-25(32-24)33-19-10-5-4-9-18(19)31-26(33)30-16-8-6-7-15(11-16)23(34)35/h4-14H,1-3H3,(H,30,31)(H,34,35)(H,27,28,29,32)
InChIKeyQMRSQWWLYUHRDX-UHFFFAOYSA-N
MW513.51 g/mol
LogP4.42
Rot. Bonds9

About 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid

3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid (PubChem CID 23535788) has the molecular formula C26H23N7O5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
PubChem CID23535788
Molecular FormulaC26H23N7O5
Molecular Weight513.51 g/mol
Exact Mass513.18
IUPAC Name3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
SMILESCOc1cc(Nc2ncnc(-n3c(Nc4cccc(C(=O)O)c4)nc4ccccc43)n2)cc(OC)c1OC
InChIInChI=1S/C26H23N7O5/c1-36-20-12-17(13-21(37-2)22(20)38-3)29-24-27-14-28-25(32-24)33-19-10-5-4-9-18(19)31-26(33)30-16-8-6-7-15(11-16)23(34)35/h4-14H,1-3H3,(H,30,31)(H,34,35)(H,27,28,29,32)
InChIKeyQMRSQWWLYUHRDX-UHFFFAOYSA-N
XLogP4.42
TPSA145.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.51
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid?
The IUPAC name of 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid (CID 23535788) is 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid?
The canonical SMILES for 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid is COc1cc(Nc2ncnc(-n3c(Nc4cccc(C(=O)O)c4)nc4ccccc43)n2)cc(OC)c1OC.
What is the InChIKey of 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid?
The InChIKey is QMRSQWWLYUHRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O5/c1-36-20-12-17(13-21(37-2)22(20)38-3)29-24-27-14-28-25(32-24)33-19-10-5-4-9-18(19)31-26(33)30-16-8-6-7-15(11-16)23(34)35/h4-14H,1-3H3,(H,30,31)(H,34,35)(H,27,28,29,32).
What are the key properties of 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid?
3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid has a molecular weight of 513.51 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 23535788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).