[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

C22H21BN6O4 — CID 145206080

IUPAC[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
SMILESNC(=O)c1cccn2c(-c3nc4c(c(NCc5cccc(B(O)O)c5)n3)COCC4)ncc12
InChIInChI=1S/C22H21BN6O4/c24-19(30)15-5-2-7-29-18(15)11-26-22(29)21-27-17-6-8-33-12-16(17)20(28-21)25-10-13-3-1-4-14(9-13)23(31)32/h1-5,7,9,11,31-32H,6,8,10,12H2,(H2,24,30)(H,25,27,28)
InChIKeySCZCPWPUAMOQPS-UHFFFAOYSA-N
MW444.26 g/mol
LogP0.25
Rot. Bonds6

About [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

[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 (PubChem CID 145206080) has the molecular formula C22H21BN6O4 and a molecular weight of 444.26 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID145206080
Molecular FormulaC22H21BN6O4
Molecular Weight444.26 g/mol
Exact Mass444.17
IUPAC Name[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
SMILESNC(=O)c1cccn2c(-c3nc4c(c(NCc5cccc(B(O)O)c5)n3)COCC4)ncc12
InChIInChI=1S/C22H21BN6O4/c24-19(30)15-5-2-7-29-18(15)11-26-22(29)21-27-17-6-8-33-12-16(17)20(28-21)25-10-13-3-1-4-14(9-13)23(31)32/h1-5,7,9,11,31-32H,6,8,10,12H2,(H2,24,30)(H,25,27,28)
InChIKeySCZCPWPUAMOQPS-UHFFFAOYSA-N
XLogP0.25
TPSA147.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.26
LogP ≤ 50.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
[3-[[[2-(8-carbamoylimidazo[1,5-a]pyridin-3-yl)-5,6-dimethylpyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205788
3-[4-(benzylamino)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118240345
[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-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-[4-(benzylamino)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685183
3-[4-(thiophen-2-ylmethylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 122685230
[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
CID 145205242
3-[4-(benzylamino)-5-methyl-7,8-dihydro-6H-pyrido[3,2-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118239914
[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-(benzylamino)-5-methyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl]imidazo[1,5-a]pyridine-8-carboxamide
CID 118240659
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is NC(=O)c1cccn2c(-c3nc4c(c(NCc5cccc(B(O)O)c5)n3)COCC4)ncc12.
What is the InChIKey of [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?
The InChIKey is SCZCPWPUAMOQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BN6O4/c24-19(30)15-5-2-7-29-18(15)11-26-22(29)21-27-17-6-8-33-12-16(17)20(28-21)25-10-13-3-1-4-14(9-13)23(31)32/h1-5,7,9,11,31-32H,6,8,10,12H2,(H2,24,30)(H,25,27,28).
What are the key properties of [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?
[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 has a molecular weight of 444.26 g/mol, XLogP of 0.25, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 145206080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).