2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone

C33H37N5O2 — CID 147020163

About 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone

2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone (PubChem CID 147020163) has the molecular formula C33H37N5O2 and a molecular weight of 535.69 g/mol. Its IUPAC name is 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone
• PubChem CID: 147020163
• Molecular Formula: C33H37N5O2
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.29
• IUPAC Name: 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone
• SMILES: Cc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1CC(=O)c1cnc(CC(C)C)nc1
• InChI: InChI=1S/C33H37N5O2/c1-22(2)15-32-34-18-29(19-35-32)31(39)17-28-16-27(6-5-23(28)3)33(40)38-13-11-26(12-14-38)24-7-9-25(10-8-24)30-20-36-37(4)21-30/h5-10,16,18-22,26H,11-15,17H2,1-4H3
• InChIKey: AVNXVGALELZMST-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 80.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone?

The IUPAC name of 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone (CID 147020163) is 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone.

What is the SMILES notation for 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone?

The canonical SMILES for 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone is Cc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1CC(=O)c1cnc(CC(C)C)nc1.

What is the InChIKey of 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone?

The InChIKey is AVNXVGALELZMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O2/c1-22(2)15-32-34-18-29(19-35-32)31(39)17-28-16-27(6-5-23(28)3)33(40)38-13-11-26(12-14-38)24-7-9-25(10-8-24)30-20-36-37(4)21-30/h5-10,16,18-22,26H,11-15,17H2,1-4H3.

What are the key properties of 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone?

2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone has a molecular weight of 535.69 g/mol, XLogP of 5.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]-1-[2-(2-methylpropyl)pyrimidin-5-yl]ethanone is sourced from PubChem (CID 147020163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).