4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde

C32H37N7O — CID 142840716

About 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde

4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde (PubChem CID 142840716) has the molecular formula C32H37N7O and a molecular weight of 535.70 g/mol. Its IUPAC name is 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde.

Molecular Properties

• Compound Name: 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde
• PubChem CID: 142840716
• Molecular Formula: C32H37N7O
• Molecular Weight: 535.70 g/mol
• Exact Mass: 535.31
• IUPAC Name: 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde
• SMILES: Cc1ccc(-c2n[nH]c(C3CCN(C=O)CC3)c2-c2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1
• InChI: InChI=1S/C32H37N7O/c1-23-7-9-25(10-8-23)30-29(31(37-36-30)26-12-17-39(22-40)18-13-26)28-11-16-33-32(35-28)34-27-14-19-38(20-15-27)21-24-5-3-2-4-6-24/h2-11,16,22,26-27H,12-15,17-21H2,1H3,(H,36,37)(H,33,34,35)
• InChIKey: QCCMGDRGTKDYNG-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde?

The IUPAC name of 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde (CID 142840716) is 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde.

What is the SMILES notation for 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde?

The canonical SMILES for 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde is Cc1ccc(-c2n[nH]c(C3CCN(C=O)CC3)c2-c2ccnc(NC3CCN(Cc4ccccc4)CC3)n2)cc1.

What is the InChIKey of 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde?

The InChIKey is QCCMGDRGTKDYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O/c1-23-7-9-25(10-8-23)30-29(31(37-36-30)26-12-17-39(22-40)18-13-26)28-11-16-33-32(35-28)34-27-14-19-38(20-15-27)21-24-5-3-2-4-6-24/h2-11,16,22,26-27H,12-15,17-21H2,1H3,(H,36,37)(H,33,34,35).

What are the key properties of 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde?

4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde has a molecular weight of 535.70 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(1-benzylpiperidin-4-yl)amino]pyrimidin-4-yl]-3-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbaldehyde is sourced from PubChem (CID 142840716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).