[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C23H25BN4O4 — CID 145205380

About [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205380) has the molecular formula C23H25BN4O4 and a molecular weight of 432.29 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205380
• Molecular Formula: C23H25BN4O4
• Molecular Weight: 432.29 g/mol
• Exact Mass: 432.20
• IUPAC Name: [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: COc1cc(NCc2cccc(B(O)O)c2)nc(C2c3cccc(C(N)=O)c3CC2C)n1
• InChI: InChI=1S/C23H25BN4O4/c1-13-9-18-16(7-4-8-17(18)22(25)29)21(13)23-27-19(11-20(28-23)32-2)26-12-14-5-3-6-15(10-14)24(30)31/h3-8,10-11,13,21,30-31H,9,12H2,1-2H3,(H2,25,29)(H,26,27,28)
• InChIKey: YVWBQHCQMYSFPA-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 130.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.29
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205380) is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid is COc1cc(NCc2cccc(B(O)O)c2)nc(C2c3cccc(C(N)=O)c3CC2C)n1.

What is the InChIKey of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is YVWBQHCQMYSFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN4O4/c1-13-9-18-16(7-4-8-17(18)22(25)29)21(13)23-27-19(11-20(28-23)32-2)26-12-14-5-3-6-15(10-14)24(30)31/h3-8,10-11,13,21,30-31H,9,12H2,1-2H3,(H2,25,29)(H,26,27,28).

What are the key properties of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 432.29 g/mol, XLogP of 1.20, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-6-methoxypyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).