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

C24H24BN5O4 — CID 145206208

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

[3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145206208) has the molecular formula C24H24BN5O4 and a molecular weight of 457.30 g/mol. Its IUPAC name is [3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145206208
• Molecular Formula: C24H24BN5O4
• Molecular Weight: 457.30 g/mol
• Exact Mass: 457.19
• IUPAC Name: [3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: Cc1cc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCOC2
• InChI: InChI=1S/C24H24BN5O4/c1-14-10-20-18(22(26)31)6-3-8-30(20)21(14)24-28-19-13-34-9-7-17(19)23(29-24)27-12-15-4-2-5-16(11-15)25(32)33/h2-6,8,10-11,32-33H,7,9,12-13H2,1H3,(H2,26,31)(H,27,28,29)
• InChIKey: GTCBCZYEFSENBJ-UHFFFAOYSA-N
• XLogP: 1.17
• TPSA: 135.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.30
LogP ≤ 5	1.17
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-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145206208) is [3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

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

The canonical SMILES for [3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is Cc1cc2c(C(N)=O)cccn2c1-c1nc2c(c(NCc3cccc(B(O)O)c3)n1)CCOC2.

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

The InChIKey is GTCBCZYEFSENBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BN5O4/c1-14-10-20-18(22(26)31)6-3-8-30(20)21(14)24-28-19-13-34-9-7-17(19)23(29-24)27-12-15-4-2-5-16(11-15)25(32)33/h2-6,8,10-11,32-33H,7,9,12-13H2,1H3,(H2,26,31)(H,27,28,29).

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

[3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 457.30 g/mol, XLogP of 1.17, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(8-carbamoyl-2-methylindolizin-3-yl)-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145206208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).