5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde

C28H23N7O3 — CID 122691355

About 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde

5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde (PubChem CID 122691355) has the molecular formula C28H23N7O3 and a molecular weight of 505.54 g/mol. Its IUPAC name is 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde
• PubChem CID: 122691355
• Molecular Formula: C28H23N7O3
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.19
• IUPAC Name: 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cc(C)c(C=O)o3)c3c(N)ncnc32)nc2cccc(C)c2c1=O
• InChI: InChI=1S/C28H23N7O3/c1-15-7-4-5-10-19(15)35-22(32-18-9-6-8-16(2)23(18)28(35)37)12-34-27-24(26(29)30-14-31-27)25(33-34)20-11-17(3)21(13-36)38-20/h4-11,13-14H,12H2,1-3H3,(H2,29,30,31)
• InChIKey: QGTHJTUWDQRNFE-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 134.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde?

The IUPAC name of 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde (CID 122691355) is 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde.

What is the SMILES notation for 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde?

The canonical SMILES for 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde is Cc1ccccc1-n1c(Cn2nc(-c3cc(C)c(C=O)o3)c3c(N)ncnc32)nc2cccc(C)c2c1=O.

What is the InChIKey of 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde?

The InChIKey is QGTHJTUWDQRNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O3/c1-15-7-4-5-10-19(15)35-22(32-18-9-6-8-16(2)23(18)28(35)37)12-34-27-24(26(29)30-14-31-27)25(33-34)20-11-17(3)21(13-36)38-20/h4-11,13-14H,12H2,1-3H3,(H2,29,30,31).

What are the key properties of 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde?

5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde has a molecular weight of 505.54 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxoquinazolin-2-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-3-methylfuran-2-carbaldehyde is sourced from PubChem (CID 122691355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).