N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine

C25H22FN7O3 — CID 23536518

IUPACN-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
SMILESCOc1cc(Nc2ncnc(-n3c(Nc4cccc(F)c4)nc4ccccc43)n2)cc(OC)c1OC
InChIInChI=1S/C25H22FN7O3/c1-34-20-12-17(13-21(35-2)22(20)36-3)29-23-27-14-28-24(32-23)33-19-10-5-4-9-18(19)31-25(33)30-16-8-6-7-15(26)11-16/h4-14H,1-3H3,(H,30,31)(H,27,28,29,32)
InChIKeyMINIAOJLPKMGKR-UHFFFAOYSA-N
MW487.50 g/mol
LogP4.86
Rot. Bonds8

About N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine

N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine (PubChem CID 23536518) has the molecular formula C25H22FN7O3 and a molecular weight of 487.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine.

Molecular Properties

Compound NameN-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
PubChem CID23536518
Molecular FormulaC25H22FN7O3
Molecular Weight487.50 g/mol
Exact Mass487.18
IUPAC NameN-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
SMILESCOc1cc(Nc2ncnc(-n3c(Nc4cccc(F)c4)nc4ccccc43)n2)cc(OC)c1OC
InChIInChI=1S/C25H22FN7O3/c1-34-20-12-17(13-21(35-2)22(20)36-3)29-23-27-14-28-24(32-23)33-19-10-5-4-9-18(19)31-25(33)30-16-8-6-7-15(26)11-16/h4-14H,1-3H3,(H,30,31)(H,27,28,29,32)
InChIKeyMINIAOJLPKMGKR-UHFFFAOYSA-N
XLogP4.86
TPSA108.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
CID 23535788
N-(4-methylphenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536773
N-prop-2-enyl-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536696
4-[[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]methyl]benzenesulfonamide
CID 23535894
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536704
N-benzyl-5-methoxy-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine
CID 23536718
4-(6-fluoroindol-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23536086
4-(3-chloroindazol-1-yl)-N-(3,4,5-trimethoxyphenyl)-1,3,5-triazin-2-amine
CID 23535996
5-[[4-(2-aminobenzimidazol-1-yl)-1,3,5-triazin-2-yl]amino]-2-methoxyphenol
CID 23536130
5-[[4-[2-[(4-chlorophenyl)methylamino]benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]-2-methoxybenzene-1,3-diol
CID 142056761
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

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
The IUPAC name of N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine (CID 23536518) is N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine.
What is the SMILES notation for N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
The canonical SMILES for N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine is COc1cc(Nc2ncnc(-n3c(Nc4cccc(F)c4)nc4ccccc43)n2)cc(OC)c1OC.
What is the InChIKey of N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
The InChIKey is MINIAOJLPKMGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7O3/c1-34-20-12-17(13-21(35-2)22(20)36-3)29-23-27-14-28-24(32-23)33-19-10-5-4-9-18(19)31-25(33)30-16-8-6-7-15(26)11-16/h4-14H,1-3H3,(H,30,31)(H,27,28,29,32).
What are the key properties of N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine?
N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine has a molecular weight of 487.50 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-amine is sourced from PubChem (CID 23536518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).