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

C25H27BN6O3 — CID 145205743

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

[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205743) has the molecular formula C25H27BN6O3 and a molecular weight of 470.34 g/mol. Its IUPAC name is [3-[[[2-(5-carbamoyl-2-methylindolizin-1-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-(5-carbamoyl-2-methylindolizin-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205743
• Molecular Formula: C25H27BN6O3
• Molecular Weight: 470.34 g/mol
• Exact Mass: 470.22
• IUPAC Name: [3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: Cc1cn2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCN(C)C2
• InChI: InChI=1S/C25H27BN6O3/c1-15-13-32-20(7-4-8-21(32)23(27)33)22(15)25-29-19-14-31(2)10-9-18(19)24(30-25)28-12-16-5-3-6-17(11-16)26(34)35/h3-8,11,13,34-35H,9-10,12,14H2,1-2H3,(H2,27,33)(H,28,29,30)
• InChIKey: VKSHNCLELZAVNG-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 129.01 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	470.34
LogP ≤ 5	1.08
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-(5-carbamoyl-2-methylindolizin-1-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-(5-carbamoyl-2-methylindolizin-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205743) is [3-[[[2-(5-carbamoyl-2-methylindolizin-1-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-(5-carbamoyl-2-methylindolizin-1-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-(5-carbamoyl-2-methylindolizin-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1cn2c(C(N)=O)cccc2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCN(C)C2.

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

The InChIKey is VKSHNCLELZAVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN6O3/c1-15-13-32-20(7-4-8-21(32)23(27)33)22(15)25-29-19-14-31(2)10-9-18(19)24(30-25)28-12-16-5-3-6-17(11-16)26(34)35/h3-8,11,13,34-35H,9-10,12,14H2,1-2H3,(H2,27,33)(H,28,29,30).

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

[3-[[[2-(5-carbamoyl-2-methylindolizin-1-yl)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 470.34 g/mol, XLogP of 1.08, 6 rotatable bonds, 4 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)-7-methyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).