2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone

C28H38N4O3 — CID 78117252

About 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone

2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone (PubChem CID 78117252) has the molecular formula C28H38N4O3 and a molecular weight of 478.64 g/mol. Its IUPAC name is 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone
• PubChem CID: 78117252
• Molecular Formula: C28H38N4O3
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.29
• IUPAC Name: 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone
• SMILES: COCc1cnc(N2CCC(C3CC3CCOc3ccc(CC(=O)N4CC(C)C4)cc3)CC2)nc1
• InChI: InChI=1S/C28H38N4O3/c1-20-17-32(18-20)27(33)13-21-3-5-25(6-4-21)35-12-9-24-14-26(24)23-7-10-31(11-8-23)28-29-15-22(16-30-28)19-34-2/h3-6,15-16,20,23-24,26H,7-14,17-19H2,1-2H3
• InChIKey: XKYZCLWCWVDUJY-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 67.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone?

The IUPAC name of 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone (CID 78117252) is 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone.

What is the SMILES notation for 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone?

The canonical SMILES for 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone is COCc1cnc(N2CCC(C3CC3CCOc3ccc(CC(=O)N4CC(C)C4)cc3)CC2)nc1.

What is the InChIKey of 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone?

The InChIKey is XKYZCLWCWVDUJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N4O3/c1-20-17-32(18-20)27(33)13-21-3-5-25(6-4-21)35-12-9-24-14-26(24)23-7-10-31(11-8-23)28-29-15-22(16-30-28)19-34-2/h3-6,15-16,20,23-24,26H,7-14,17-19H2,1-2H3.

What are the key properties of 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone?

2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone has a molecular weight of 478.64 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone is sourced from PubChem (CID 78117252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).