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

C20H19BN8O3 — CID 145205247

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

[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205247) has the molecular formula C20H19BN8O3 and a molecular weight of 430.24 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205247
• Molecular Formula: C20H19BN8O3
• Molecular Weight: 430.24 g/mol
• Exact Mass: 430.17
• IUPAC Name: [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: NC(=O)c1cccc2c1nnn2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCN2
• InChI: InChI=1S/C20H19BN8O3/c22-17(30)13-5-2-6-15-16(13)27-28-29(15)20-25-18-14(7-8-23-18)19(26-20)24-10-11-3-1-4-12(9-11)21(31)32/h1-6,9,31-32H,7-8,10H2,(H2,22,30)(H2,23,24,25,26)
• InChIKey: VKFXLTUDFZPJDM-UHFFFAOYSA-N
• XLogP: -0.43
• TPSA: 164.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.24
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205247) is [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

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

The canonical SMILES for [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is NC(=O)c1cccc2c1nnn2-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCN2.

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

The InChIKey is VKFXLTUDFZPJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BN8O3/c22-17(30)13-5-2-6-15-16(13)27-28-29(15)20-25-18-14(7-8-23-18)19(26-20)24-10-11-3-1-4-12(9-11)21(31)32/h1-6,9,31-32H,7-8,10H2,(H2,22,30)(H2,23,24,25,26).

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

[3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 430.24 g/mol, XLogP of -0.43, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(4-carbamoylbenzotriazol-1-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).