1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C28H29ClN6O2 — CID 22973140

About 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 22973140) has the molecular formula C28H29ClN6O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 22973140
• Molecular Formula: C28H29ClN6O2
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.20
• IUPAC Name: 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: CC(Nc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1)c1ccccc1
• InChI: InChI=1S/C28H29ClN6O2/c1-18(19-5-3-2-4-6-19)31-28-30-14-11-23(32-28)25-26(20-7-9-22(29)10-8-20)33-34-27(25)21-12-15-35(16-13-21)24(37)17-36/h2-11,14,18,21,36H,12-13,15-17H2,1H3,(H,33,34)(H,30,31,32)
• InChIKey: PTLSQTSLMFBVBM-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 22973140) is 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is CC(Nc1nccc(-c2c(-c3ccc(Cl)cc3)n[nH]c2C2CCN(C(=O)CO)CC2)n1)c1ccccc1.

What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is PTLSQTSLMFBVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-18(19-5-3-2-4-6-19)31-28-30-14-11-23(32-28)25-26(20-7-9-22(29)10-8-20)33-34-27(25)21-12-15-35(16-13-21)24(37)17-36/h2-11,14,18,21,36H,12-13,15-17H2,1H3,(H,33,34)(H,30,31,32).

What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 517.03 g/mol, XLogP of 5.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-chlorophenyl)-4-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 22973140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).