[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

C20H18BN7O4 — CID 145205158

IUPAC[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
SMILESNC(=O)c1cccn2c(-c3nc4c(c(NCc5cccc(B(O)O)c5)n3)OCC4)nnc12
InChIInChI=1S/C20H18BN7O4/c22-16(29)13-5-2-7-28-19(13)26-27-20(28)18-24-14-6-8-32-15(14)17(25-18)23-10-11-3-1-4-12(9-11)21(30)31/h1-5,7,9,30-31H,6,8,10H2,(H2,22,29)(H,23,24,25)
InChIKeyUOJQLUJVZRUJRL-UHFFFAOYSA-N
MW431.22 g/mol
LogP-0.49
Rot. Bonds6

About [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

[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 (PubChem CID 145205158) has the molecular formula C20H18BN7O4 and a molecular weight of 431.22 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145205158
Molecular FormulaC20H18BN7O4
Molecular Weight431.22 g/mol
Exact Mass431.15
IUPAC Name[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
SMILESNC(=O)c1cccn2c(-c3nc4c(c(NCc5cccc(B(O)O)c5)n3)OCC4)nnc12
InChIInChI=1S/C20H18BN7O4/c22-16(29)13-5-2-7-28-19(13)26-27-20(28)18-24-14-6-8-32-15(14)17(25-18)23-10-11-3-1-4-12(9-11)21(30)31/h1-5,7,9,30-31H,6,8,10H2,(H2,22,29)(H,23,24,25)
InChIKeyUOJQLUJVZRUJRL-UHFFFAOYSA-N
XLogP-0.49
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.22
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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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-[4-[(3-fluorophenyl)methylamino]-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylimidazo[1,2-a]pyridine-8-carboxamide
CID 118240806
[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)pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205562
[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-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145206208
[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-[[[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
1-[4-(benzylamino)-6,7-dihydrofuro[3,2-d]pyrimidin-2-yl]-2-methylindolizine-5-carboxamide
CID 122685302
3-[4-[(3-fluorophenyl)methylamino]-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118240679

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC(=O)c1cccn2c(-c3nc4c(c(NCc5cccc(B(O)O)c5)n3)OCC4)nnc12.
What is the InChIKey of [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?
The InChIKey is UOJQLUJVZRUJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BN7O4/c22-16(29)13-5-2-7-28-19(13)26-27-20(28)18-24-14-6-8-32-15(14)17(25-18)23-10-11-3-1-4-12(9-11)21(30)31/h1-5,7,9,30-31H,6,8,10H2,(H2,22,29)(H,23,24,25).
What are the key properties of [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?
[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 has a molecular weight of 431.22 g/mol, XLogP of -0.49, 6 rotatable bonds, 4 hydrogen bond donors, and 10 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)-6,7-dihydrofuro[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).