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

C25H27BN4O4 — CID 145205242

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

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (PubChem CID 145205242) has the molecular formula C25H27BN4O4 and a molecular weight of 458.33 g/mol. Its IUPAC name is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• PubChem CID: 145205242
• Molecular Formula: C25H27BN4O4
• Molecular Weight: 458.33 g/mol
• Exact Mass: 458.21
• IUPAC Name: [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid
• SMILES: CC1Cc2c(C(N)=O)cccc2C1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)COCC2
• InChI: InChI=1S/C25H27BN4O4/c1-14-10-19-17(6-3-7-18(19)23(27)31)22(14)25-29-21-8-9-34-13-20(21)24(30-25)28-12-15-4-2-5-16(11-15)26(32)33/h2-7,11,14,22,32-33H,8-10,12-13H2,1H3,(H2,27,31)(H,28,29,30)
• InChIKey: NODNGGPEHYRBCK-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 130.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.33
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid (CID 145205242) is [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid.

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

The canonical SMILES for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is CC1Cc2c(C(N)=O)cccc2C1c1nc2c(c(NCc3cccc(B(O)O)c3)n1)COCC2.

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

The InChIKey is NODNGGPEHYRBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN4O4/c1-14-10-19-17(6-3-7-18(19)23(27)31)22(14)25-29-21-8-9-34-13-20(21)24(30-25)28-12-15-4-2-5-16(11-15)26(32)33/h2-7,11,14,22,32-33H,8-10,12-13H2,1H3,(H2,27,31)(H,28,29,30).

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

[3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid has a molecular weight of 458.33 g/mol, XLogP of 1.26, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[[2-(4-carbamoyl-2-methyl-2,3-dihydro-1H-inden-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 145205242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).