[3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid

C24H24BN5O3S — CID 145205685

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

[3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205685) has the molecular formula C24H24BN5O3S and a molecular weight of 473.37 g/mol. Its IUPAC name is [3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205685
• Molecular Formula: C24H24BN5O3S
• Molecular Weight: 473.37 g/mol
• Exact Mass: 473.17
• IUPAC Name: [3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: Cc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)NCCC2
• InChI: InChI=1S/C24H24BN5O3S/c1-13-19(16-7-3-8-17(22(26)31)21(16)34-13)23-29-18-9-4-10-27-20(18)24(30-23)28-12-14-5-2-6-15(11-14)25(32)33/h2-3,5-8,11,27,32-33H,4,9-10,12H2,1H3,(H2,26,31)(H,28,29,30)
• InChIKey: PFUALNSLSLQRJG-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 133.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.37
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	5
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-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205685) is [3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

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

The canonical SMILES for [3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1sc2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)NCCC2.

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

The InChIKey is PFUALNSLSLQRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BN5O3S/c1-13-19(16-7-3-8-17(22(26)31)21(16)34-13)23-29-18-9-4-10-27-20(18)24(30-23)28-12-14-5-2-6-15(11-14)25(32)33/h2-3,5-8,11,27,32-33H,4,9-10,12H2,1H3,(H2,26,31)(H,28,29,30).

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

[3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 473.37 g/mol, XLogP of 2.42, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(7-carbamoyl-2-methyl-1-benzothiophen-3-yl)-5,6,7,8-tetrahydropyrido[3,2-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).