[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C25H26BN5O4 — CID 145205409

About [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205409) has the molecular formula C25H26BN5O4 and a molecular weight of 471.33 g/mol. Its IUPAC name is [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205409
• Molecular Formula: C25H26BN5O4
• Molecular Weight: 471.33 g/mol
• Exact Mass: 471.21
• IUPAC Name: [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: Cc1oc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCN(C)C2
• InChI: InChI=1S/C25H26BN5O4/c1-14-21(18-7-4-8-19(23(27)32)22(18)35-14)25-29-20-13-31(2)10-9-17(20)24(30-25)28-12-15-5-3-6-16(11-15)26(33)34/h3-8,11,33-34H,9-10,12-13H2,1-2H3,(H2,27,32)(H,28,29,30)
• InChIKey: XGNMXZUSHBVKIY-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 137.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.33
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205409) is [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

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

The canonical SMILES for [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1oc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCN(C)C2.

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

The InChIKey is XGNMXZUSHBVKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BN5O4/c1-14-21(18-7-4-8-19(23(27)32)22(18)35-14)25-29-20-13-31(2)10-9-17(20)24(30-25)28-12-15-5-3-6-16(11-15)26(33)34/h3-8,11,33-34H,9-10,12-13H2,1-2H3,(H2,27,32)(H,28,29,30).

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

[3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 471.33 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(7-carbamoyl-2-methyl-1-benzofuran-3-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).