[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C18H16BN7O3 — CID 145205562

IUPAC[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1cccn2c(-c3nccc(NCc4cccc(B(O)O)c4)n3)nnc12
InChIInChI=1S/C18H16BN7O3/c20-15(27)13-5-2-8-26-17(13)24-25-18(26)16-21-7-6-14(23-16)22-10-11-3-1-4-12(9-11)19(28)29/h1-9,28-29H,10H2,(H2,20,27)(H,21,22,23)
InChIKeyWGBAOMKWCWMGNF-UHFFFAOYSA-N
MW389.18 g/mol
LogP-0.42
Rot. Bonds6

About [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205562) has the molecular formula C18H16BN7O3 and a molecular weight of 389.18 g/mol. Its IUPAC name is [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
PubChem CID145205562
Molecular FormulaC18H16BN7O3
Molecular Weight389.18 g/mol
Exact Mass389.14
IUPAC Name[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
SMILESNC(=O)c1cccn2c(-c3nccc(NCc4cccc(B(O)O)c4)n3)nnc12
InChIInChI=1S/C18H16BN7O3/c20-15(27)13-5-2-8-26-17(13)24-25-18(26)16-21-7-6-14(23-16)22-10-11-3-1-4-12(9-11)19(28)29/h1-9,28-29H,10H2,(H2,20,27)(H,21,22,23)
InChIKeyWGBAOMKWCWMGNF-UHFFFAOYSA-N
XLogP-0.42
TPSA151.55 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.18
LogP ≤ 5-0.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[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-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-(4-carbamoyl-2-methylisoindol-1-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206207
[4-(benzylamino)-2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-5-yl]boronic acid
CID 145205215
[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-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755500
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788
[3-[[[3-(8-carbamoyl-2-methylindolizin-3-yl)-6-methyl-1,2,4-triazin-5-yl]amino]methyl]phenyl]boronic acid
CID 140755592
[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-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-[[[6-carbamoyl-2-(7-carbamoyl-2H-indazol-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205083
[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

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205562) is [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is NC(=O)c1cccn2c(-c3nccc(NCc4cccc(B(O)O)c4)n3)nnc12.
What is the InChIKey of [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
The InChIKey is WGBAOMKWCWMGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BN7O3/c20-15(27)13-5-2-8-26-17(13)24-25-18(26)16-21-7-6-14(23-16)22-10-11-3-1-4-12(9-11)19(28)29/h1-9,28-29H,10H2,(H2,20,27)(H,21,22,23).
What are the key properties of [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?
[3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 389.18 g/mol, XLogP of -0.42, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(8-carbamoyl-[1,2,4]triazolo[4,3-a]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).