2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone

C31H45ClFN5O7 — CID 166039724

About 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone (PubChem CID 166039724) has the molecular formula C31H45ClFN5O7 and a molecular weight of 654.18 g/mol. Its IUPAC name is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
• PubChem CID: 166039724
• Molecular Formula: C31H45ClFN5O7
• Molecular Weight: 654.18 g/mol
• Exact Mass: 653.30
• IUPAC Name: 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
• SMILES: O=C(Cc1ccc(COCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(CNC[C@H](O)C(O)C(O)[C@H](O)CO)C1
• InChI: InChI=1S/C31H45ClFN5O7/c32-24-13-35-31(36-14-24)37-7-5-20(6-8-37)2-1-9-45-19-21-3-4-23(25(33)10-21)11-28(42)38-16-22(17-38)12-34-15-26(40)29(43)30(44)27(41)18-39/h3-4,10,13-14,20,22,26-27,29-30,34,39-41,43-44H,1-2,5-9,11-12,15-19H2/t26-,27+,29?,30?/m0/s1
• InChIKey: NMZNPLRSZYSHRA-JFYYBDFESA-N
• XLogP: 0.51
• TPSA: 171.74 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.18
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

The IUPAC name of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone (CID 166039724) is 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

The canonical SMILES for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone is O=C(Cc1ccc(COCCCC2CCN(c3ncc(Cl)cn3)CC2)cc1F)N1CC(CNC[C@H](O)C(O)C(O)[C@H](O)CO)C1.

What is the InChIKey of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

The InChIKey is NMZNPLRSZYSHRA-JFYYBDFESA-N. The full InChI is InChI=1S/C31H45ClFN5O7/c32-24-13-35-31(36-14-24)37-7-5-20(6-8-37)2-1-9-45-19-21-3-4-23(25(33)10-21)11-28(42)38-16-22(17-38)12-34-15-26(40)29(43)30(44)27(41)18-39/h3-4,10,13-14,20,22,26-27,29-30,34,39-41,43-44H,1-2,5-9,11-12,15-19H2/t26-,27+,29?,30?/m0/s1.

What are the key properties of 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone?

2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone has a molecular weight of 654.18 g/mol, XLogP of 0.51, 17 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 166039724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).