[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C21H20BN7O3 — CID 145206167

About [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145206167) has the molecular formula C21H20BN7O3 and a molecular weight of 429.25 g/mol. Its IUPAC name is [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145206167
• Molecular Formula: C21H20BN7O3
• Molecular Weight: 429.25 g/mol
• Exact Mass: 429.17
• IUPAC Name: [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: NC(=O)c1cccc2c(-c3nc4c(c(NCc5cccc(B(O)O)c5)n3)NCC4)ncn12
• InChI: InChI=1S/C21H20BN7O3/c23-19(30)16-6-2-5-15-18(26-11-29(15)16)21-27-14-7-8-24-17(14)20(28-21)25-10-12-3-1-4-13(9-12)22(31)32/h1-6,9,11,24,31-32H,7-8,10H2,(H2,23,30)(H,25,27,28)
• InChIKey: NYKYRAGOMCVOCF-UHFFFAOYSA-N
• XLogP: 0.15
• TPSA: 150.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.25
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145206167) is [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is NC(=O)c1cccc2c(-c3nc4c(c(NCc5cccc(B(O)O)c5)n3)NCC4)ncn12.

What is the InChIKey of [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is NYKYRAGOMCVOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BN7O3/c23-19(30)16-6-2-5-15-18(26-11-29(15)16)21-27-14-7-8-24-17(14)20(28-21)25-10-12-3-1-4-13(9-12)22(31)32/h1-6,9,11,24,31-32H,7-8,10H2,(H2,23,30)(H,25,27,28).

What are the key properties of [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

[3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 429.25 g/mol, XLogP of 0.15, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(5-carbamoylimidazo[1,5-a]pyridin-1-yl)-6,7-dihydro-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145206167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).