1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

C27H35ClN4O3 — CID 71571816

About 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone

1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (PubChem CID 71571816) has the molecular formula C27H35ClN4O3 and a molecular weight of 499.06 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• PubChem CID: 71571816
• Molecular Formula: C27H35ClN4O3
• Molecular Weight: 499.06 g/mol
• Exact Mass: 498.24
• IUPAC Name: 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
• SMILES: COCc1cnc(N2CCC([C@@H]3C[C@@H]3CCOc3ccc(CC(=O)N4CCC4)c(Cl)c3)CC2)nc1
• InChI: InChI=1S/C27H35ClN4O3/c1-34-18-19-16-29-27(30-17-19)32-10-5-20(6-11-32)24-13-21(24)7-12-35-23-4-3-22(25(28)15-23)14-26(33)31-8-2-9-31/h3-4,15-17,20-21,24H,2,5-14,18H2,1H3/t21-,24-/m0/s1
• InChIKey: XIAJZXHVUJBZJM-URXFXBBRSA-N
• XLogP: 4.37
• 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	499.06
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The IUPAC name of 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone (CID 71571816) is 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone.

What is the SMILES notation for 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The canonical SMILES for 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is COCc1cnc(N2CCC([C@@H]3C[C@@H]3CCOc3ccc(CC(=O)N4CCC4)c(Cl)c3)CC2)nc1.

What is the InChIKey of 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

The InChIKey is XIAJZXHVUJBZJM-URXFXBBRSA-N. The full InChI is InChI=1S/C27H35ClN4O3/c1-34-18-19-16-29-27(30-17-19)32-10-5-20(6-11-32)24-13-21(24)7-12-35-23-4-3-22(25(28)15-23)14-26(33)31-8-2-9-31/h3-4,15-17,20-21,24H,2,5-14,18H2,1H3/t21-,24-/m0/s1.

What are the key properties of 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone?

1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone has a molecular weight of 499.06 g/mol, XLogP of 4.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(azetidin-1-yl)-2-[2-chloro-4-[2-[(1R,2S)-2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone is sourced from PubChem (CID 71571816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).