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

C29H28ClN5O2 — CID 159907912

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

1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone (PubChem CID 159907912) has the molecular formula C29H28ClN5O2 and a molecular weight of 514.03 g/mol. Its IUPAC name is 1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
• PubChem CID: 159907912
• Molecular Formula: C29H28ClN5O2
• Molecular Weight: 514.03 g/mol
• Exact Mass: 513.19
• IUPAC Name: 1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
• SMILES: Cc1ccc(C(=O)N2CCC(c3ccc(-c4cnn(C)c4)cc3)CC2)cc1CC(=O)c1cnc(Cl)nc1
• InChI: InChI=1S/C29H28ClN5O2/c1-19-3-4-23(13-24(19)14-27(36)25-15-31-29(30)32-16-25)28(37)35-11-9-22(10-12-35)20-5-7-21(8-6-20)26-17-33-34(2)18-26/h3-8,13,15-18,22H,9-12,14H2,1-2H3
• InChIKey: NWUQGDNITPEBDK-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 80.98 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.03
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone (CID 159907912) is 1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone.

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

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

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

The InChIKey is NWUQGDNITPEBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN5O2/c1-19-3-4-23(13-24(19)14-27(36)25-15-31-29(30)32-16-25)28(37)35-11-9-22(10-12-35)20-5-7-21(8-6-20)26-17-33-34(2)18-26/h3-8,13,15-18,22H,9-12,14H2,1-2H3.

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

1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone has a molecular weight of 514.03 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-chloropyrimidin-5-yl)-2-[2-methyl-5-[4-[4-(1-methylpyrazol-4-yl)phenyl]piperidine-1-carbonyl]phenyl]ethanone is sourced from PubChem (CID 159907912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).