[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

C21H21BN6O3 — CID 140755592

IUPAC[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cc2c(C(N)=O)cccn2c1-c1nnc(C)c(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C21H21BN6O3/c1-12-9-17-16(19(23)29)7-4-8-28(17)18(12)21-25-20(13(2)26-27-21)24-11-14-5-3-6-15(10-14)22(30)31/h3-10,30-31H,11H2,1-2H3,(H2,23,29)(H,24,25,27)
InChIKeyAQOBZYJIIBEKJY-UHFFFAOYSA-N
MW416.25 g/mol
LogP0.80
Rot. Bonds6

About [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid

[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (PubChem CID 140755592) has the molecular formula C21H21BN6O3 and a molecular weight of 416.25 g/mol. Its IUPAC name is [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
PubChem CID140755592
Molecular FormulaC21H21BN6O3
Molecular Weight416.25 g/mol
Exact Mass416.18
IUPAC Name[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
SMILESCc1cc2c(C(N)=O)cccn2c1-c1nnc(C)c(NCc2cccc(B(O)O)c2)n1
InChIInChI=1S/C21H21BN6O3/c1-12-9-17-16(19(23)29)7-4-8-28(17)18(12)21-25-20(13(2)26-27-21)24-11-14-5-3-6-15(10-14)22(30)31/h3-10,30-31H,11H2,1-2H3,(H2,23,29)(H,24,25,27)
InChIKeyAQOBZYJIIBEKJY-UHFFFAOYSA-N
XLogP0.80
TPSA138.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.25
LogP ≤ 50.80
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-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755500
[3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206208
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788
[3-[[[5-carbamoyl-2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205774
3-[4-(benzylamino)-5-methyl-6,7-dihydropyrrolo[3,2-d]pyrimidin-2-yl]-2-methylindolizine-8-carboxamide
CID 118240434
[3-[[[2-(8-carbamoyl-2-methylimidazo[1,2-a]pyridin-3-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 154501633
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-7-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205117
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206080
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205158
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205562
[3-[[[2-(4-carbamoyl-2-methylindol-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205620
[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-5-methylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205828

Frequently Asked Questions

What is the IUPAC name of [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid (CID 140755592) is [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is Cc1cc2c(C(N)=O)cccn2c1-c1nnc(C)c(NCc2cccc(B(O)O)c2)n1.
What is the InChIKey of [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is AQOBZYJIIBEKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BN6O3/c1-12-9-17-16(19(23)29)7-4-8-28(17)18(12)21-25-20(13(2)26-27-21)24-11-14-5-3-6-15(10-14)22(30)31/h3-10,30-31H,11H2,1-2H3,(H2,23,29)(H,24,25,27).
What are the key properties of [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid?
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 416.25 g/mol, XLogP of 0.80, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 140755592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).