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

C24H25BN6O3 — CID 145205628

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

[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205628) has the molecular formula C24H25BN6O3 and a molecular weight of 456.32 g/mol. Its IUPAC name is [3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205628
• Molecular Formula: C24H25BN6O3
• Molecular Weight: 456.32 g/mol
• Exact Mass: 456.21
• IUPAC Name: [3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: Cc1cn2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CNCC2
• InChI: InChI=1S/C24H25BN6O3/c1-14-13-31-19(6-3-7-20(31)22(26)32)21(14)24-29-18-8-9-27-12-17(18)23(30-24)28-11-15-4-2-5-16(10-15)25(33)34/h2-7,10,13,27,33-34H,8-9,11-12H2,1H3,(H2,26,32)(H,28,29,30)
• InChIKey: VHIIIMBAXUBNJB-UHFFFAOYSA-N
• XLogP: 0.74
• TPSA: 137.80 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	456.32
LogP ≤ 5	0.74
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-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205628) is [3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

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

The canonical SMILES for [3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1cn2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CNCC2.

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

The InChIKey is VHIIIMBAXUBNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BN6O3/c1-14-13-31-19(6-3-7-20(31)22(26)32)21(14)24-29-18-8-9-27-12-17(18)23(30-24)28-11-15-4-2-5-16(10-15)25(33)34/h2-7,10,13,27,33-34H,8-9,11-12H2,1H3,(H2,26,32)(H,28,29,30).

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

[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 456.32 g/mol, XLogP of 0.74, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).