[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C25H27BN6O4 — CID 145205902

About [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205902) has the molecular formula C25H27BN6O4 and a molecular weight of 486.34 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205902
• Molecular Formula: C25H27BN6O4
• Molecular Weight: 486.34 g/mol
• Exact Mass: 486.22
• IUPAC Name: [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: COc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCCC2
• InChI: InChI=1S/C25H27BN6O4/c1-36-25-30-21-18(22(27)33)10-6-12-20(21)32(25)24-29-19-11-4-2-3-9-17(19)23(31-24)28-14-15-7-5-8-16(13-15)26(34)35/h5-8,10,12-13,34-35H,2-4,9,11,14H2,1H3,(H2,27,33)(H,28,29,31)
• InChIKey: SDMAPACNGIHBHH-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 148.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.34
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
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-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205902) is [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is COc1nc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCCCC2.

What is the InChIKey of [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The InChIKey is SDMAPACNGIHBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN6O4/c1-36-25-30-21-18(22(27)33)10-6-12-20(21)32(25)24-29-19-11-4-2-3-9-17(19)23(31-24)28-14-15-7-5-8-16(13-15)26(34)35/h5-8,10,12-13,34-35H,2-4,9,11,14H2,1H3,(H2,27,33)(H,28,29,31).

What are the key properties of [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

[3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 486.34 g/mol, XLogP of 1.48, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(4-carbamoyl-2-methoxybenzimidazol-1-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).