[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

C21H23BN6O3S — CID 140755635

IUPAC[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCCc1nnc(-n2c(C)cc3c(S(N)=O)cccc32)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C21H23BN6O3S/c1-3-17-20(24-12-14-6-4-7-15(11-14)22(29)30)25-21(27-26-17)28-13(2)10-16-18(28)8-5-9-19(16)32(23)31/h4-11,29-30H,3,12,23H2,1-2H3,(H,24,25,27)
InChIKeyAVXCBFIEUWIBSZ-UHFFFAOYSA-N
MW450.33 g/mol
LogP0.96
Rot. Bonds7

About [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755635) has the molecular formula C21H23BN6O3S and a molecular weight of 450.33 g/mol. Its IUPAC name is [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
PubChem CID140755635
Molecular FormulaC21H23BN6O3S
Molecular Weight450.33 g/mol
Exact Mass450.16
IUPAC Name[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCCc1nnc(-n2c(C)cc3c(S(N)=O)cccc32)nc1NCc1cccc(B(O)O)c1
InChIInChI=1S/C21H23BN6O3S/c1-3-17-20(24-12-14-6-4-7-15(11-14)22(29)30)25-21(27-26-17)28-13(2)10-16-18(28)8-5-9-19(16)32(23)31/h4-11,29-30H,3,12,23H2,1-2H3,(H,24,25,27)
InChIKeyAVXCBFIEUWIBSZ-UHFFFAOYSA-N
XLogP0.96
TPSA139.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[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-carbamoyl-6-fluoro-2-methylindol-1-yl)-6-ethyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755846
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
[3-[[[6-(dimethylamino)-3-[4-(methoxymethyl)-2-methylindol-1-yl]-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755490
[1-[5-(benzylamino)-6-methyl-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755497
[3-[[[4-(4-carbamoyl-2-methylindol-1-yl)-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]boronic acid
CID 140755856
[1-[5-(benzylamino)-6-methoxy-1,2,4-triazin-3-yl]-2-methylindol-4-yl]boronic acid
CID 140755843
[1-[6-ethyl-5-[(3-fluorophenyl)methylamino]-1,2,4-triazin-3-yl]-2-methoxybenzimidazol-4-yl]boronic acid
CID 140755607
[3-[[[2-[4-(aminomethyl)-2-methylindol-1-yl]-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205192
[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205890
[3-[[[2-[2-(aminomethyl)-4-carbamoylindol-1-yl]-5-(dimethylamino)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206221
[2-[4-(aminomethyl)-2-methylindol-1-yl]-4-(benzylamino)pyrimidin-5-yl]boronic acid
CID 145205824

Frequently Asked Questions

What is the IUPAC name of [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (CID 140755635) is [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is CCc1nnc(-n2c(C)cc3c(S(N)=O)cccc32)nc1NCc1cccc(B(O)O)c1.
What is the InChIKey of [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is AVXCBFIEUWIBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BN6O3S/c1-3-17-20(24-12-14-6-4-7-15(11-14)22(29)30)25-21(27-26-17)28-13(2)10-16-18(28)8-5-9-19(16)32(23)31/h4-11,29-30H,3,12,23H2,1-2H3,(H,24,25,27).
What are the key properties of [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
[3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 450.33 g/mol, XLogP of 0.96, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[6-ethyl-3-(2-methyl-4-sulfinamoylindol-1-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).