2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde

C28H28N6O2 — CID 87622462

About 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde

2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde (PubChem CID 87622462) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde
• PubChem CID: 87622462
• Molecular Formula: C28H28N6O2
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.23
• IUPAC Name: 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde
• SMILES: Cc1ccc(-c2ccc3nc(N)nc(N4CCN(C5(C=O)CCc6ccccc6O5)CC4)c3n2)cc1
• InChI: InChI=1S/C28H28N6O2/c1-19-6-8-20(9-7-19)22-10-11-23-25(30-22)26(32-27(29)31-23)33-14-16-34(17-15-33)28(18-35)13-12-21-4-2-3-5-24(21)36-28/h2-11,18H,12-17H2,1H3,(H2,29,31,32)
• InChIKey: FPIZGYCWTZBBPO-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 97.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde?

The IUPAC name of 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde (CID 87622462) is 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde.

What is the SMILES notation for 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde?

The canonical SMILES for 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde is Cc1ccc(-c2ccc3nc(N)nc(N4CCN(C5(C=O)CCc6ccccc6O5)CC4)c3n2)cc1.

What is the InChIKey of 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde?

The InChIKey is FPIZGYCWTZBBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-19-6-8-20(9-7-19)22-10-11-23-25(30-22)26(32-27(29)31-23)33-14-16-34(17-15-33)28(18-35)13-12-21-4-2-3-5-24(21)36-28/h2-11,18H,12-17H2,1H3,(H2,29,31,32).

What are the key properties of 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde?

2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde has a molecular weight of 480.57 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-6-(4-methylphenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-3,4-dihydrochromene-2-carbaldehyde is sourced from PubChem (CID 87622462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).