2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone

C28H37ClN4O4 — CID 78116744

About 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone

2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone (PubChem CID 78116744) has the molecular formula C28H37ClN4O4 and a molecular weight of 529.08 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone
• PubChem CID: 78116744
• Molecular Formula: C28H37ClN4O4
• Molecular Weight: 529.08 g/mol
• Exact Mass: 528.25
• IUPAC Name: 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone
• SMILES: COCc1cnc(N2CCC(C3CC3CCOc3ccc(CC(=O)N4CCOCC4)c(Cl)c3)CC2)nc1
• InChI: InChI=1S/C28H37ClN4O4/c1-35-19-20-17-30-28(31-18-20)33-7-4-21(5-8-33)25-14-22(25)6-11-37-24-3-2-23(26(29)16-24)15-27(34)32-9-12-36-13-10-32/h2-3,16-18,21-22,25H,4-15,19H2,1H3
• InChIKey: FFCOBEGTYMLQHT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 77.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.08
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone (CID 78116744) is 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone is COCc1cnc(N2CCC(C3CC3CCOc3ccc(CC(=O)N4CCOCC4)c(Cl)c3)CC2)nc1.

What is the InChIKey of 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone?

The InChIKey is FFCOBEGTYMLQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN4O4/c1-35-19-20-17-30-28(31-18-20)33-7-4-21(5-8-33)25-14-22(25)6-11-37-24-3-2-23(26(29)16-24)15-27(34)32-9-12-36-13-10-32/h2-3,16-18,21-22,25H,4-15,19H2,1H3.

What are the key properties of 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone?

2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone has a molecular weight of 529.08 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 78116744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).