[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid

C20H20BFN6O3 — CID 140755607

IUPAC[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid
SMILESCCc1nnc(-n2c(OC)nc3c(B(O)O)cccc32)nc1NCc1cccc(F)c1
InChIInChI=1S/C20H20BFN6O3/c1-3-15-18(23-11-12-6-4-7-13(22)10-12)25-19(27-26-15)28-16-9-5-8-14(21(29)30)17(16)24-20(28)31-2/h4-10,29-30H,3,11H2,1-2H3,(H,23,25,27)
InChIKeyHEVITVVXTJNHRA-UHFFFAOYSA-N
MW422.23 g/mol
LogP1.21
Rot. Bonds7

About [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid

[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid (PubChem CID 140755607) has the molecular formula C20H20BFN6O3 and a molecular weight of 422.23 g/mol. Its IUPAC name is [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid
PubChem CID140755607
Molecular FormulaC20H20BFN6O3
Molecular Weight422.23 g/mol
Exact Mass422.17
IUPAC Name[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid
SMILESCCc1nnc(-n2c(OC)nc3c(B(O)O)cccc32)nc1NCc1cccc(F)c1
InChIInChI=1S/C20H20BFN6O3/c1-3-15-18(23-11-12-6-4-7-13(22)10-12)25-19(27-26-15)28-16-9-5-8-14(21(29)30)17(16)24-20(28)31-2/h4-10,29-30H,3,11H2,1-2H3,(H,23,25,27)
InChIKeyHEVITVVXTJNHRA-UHFFFAOYSA-N
XLogP1.21
TPSA118.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.23
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-[5-ethoxy-4-[(3-fluorophenyl)methylamino]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141117
1-[5-(dimethylamino)-4-[(3-fluorophenyl)methylamino]-6-methylpyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118141118
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 122685265
1-[4-[(3-fluorophenyl)methylamino]-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118240600
1-[4-[(3-fluorophenyl)methylamino]-5-methyl-6,7,8,9-tetrahydropyrimido[5,4-b]azepin-2-yl]-2-methoxybenzimidazole-4-carboxamide
CID 118239917
[3-[[[6-ethyl-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755610
[3-[[[3-[4-(aminomethyl)-2-methoxybenzimidazol-1-yl]-6-(dimethylamino)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755723
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
[3-[[[3-(4-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755846
[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755843
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205902
[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755635

Frequently Asked Questions

What is the IUPAC name of [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid?
The IUPAC name of [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid (CID 140755607) is [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid.
What is the SMILES notation for [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid?
The canonical SMILES for [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid is CCc1nnc(-n2c(OC)nc3c(B(O)O)cccc32)nc1NCc1cccc(F)c1.
What is the InChIKey of [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid?
The InChIKey is HEVITVVXTJNHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BFN6O3/c1-3-15-18(23-11-12-6-4-7-13(22)10-12)25-19(27-26-15)28-16-9-5-8-14(21(29)30)17(16)24-20(28)31-2/h4-10,29-30H,3,11H2,1-2H3,(H,23,25,27).
What are the key properties of [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid?
[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid has a molecular weight of 422.23 g/mol, XLogP of 1.21, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid is sourced from PubChem (CID 140755607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).