2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate

C27H36FN7O5S — CID 166547052

About 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate

2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate (PubChem CID 166547052) has the molecular formula C27H36FN7O5S and a molecular weight of 589.69 g/mol. Its IUPAC name is 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate
• PubChem CID: 166547052
• Molecular Formula: C27H36FN7O5S
• Molecular Weight: 589.69 g/mol
• Exact Mass: 589.25
• IUPAC Name: 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate
• SMILES: CC(C)c1cnc(N2C[C@H](OCCOS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc12
• InChI: InChI=1S/C27H36FN7O5S/c1-16(2)19-12-31-26(35-15-23(17(35)3)39-9-10-40-41(4,37)38)20-13-30-25(11-18(19)20)32-24-5-7-29-27(33-24)34-8-6-22(36)21(28)14-34/h5,7,11-13,16-17,21-23,36H,6,8-10,14-15H2,1-4H3,(H,29,30,32,33)/t17-,21+,22-,23+/m1/s1
• InChIKey: LWRAWWWSXQGDSK-WIQPIVSASA-N
• XLogP: 2.77
• TPSA: 142.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.69
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate?

The IUPAC name of 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate (CID 166547052) is 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate.

What is the SMILES notation for 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate?

The canonical SMILES for 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate is CC(C)c1cnc(N2C[C@H](OCCOS(C)(=O)=O)[C@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@H](F)C4)n3)cc12.

What is the InChIKey of 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate?

The InChIKey is LWRAWWWSXQGDSK-WIQPIVSASA-N. The full InChI is InChI=1S/C27H36FN7O5S/c1-16(2)19-12-31-26(35-15-23(17(35)3)39-9-10-40-41(4,37)38)20-13-30-25(11-18(19)20)32-24-5-7-29-27(33-24)34-8-6-22(36)21(28)14-34/h5,7,11-13,16-17,21-23,36H,6,8-10,14-15H2,1-4H3,(H,29,30,32,33)/t17-,21+,22-,23+/m1/s1.

What are the key properties of 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate?

2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate has a molecular weight of 589.69 g/mol, XLogP of 2.77, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R,3S)-1-[6-[[2-[(3S,4R)-3-fluoro-4-hydroxypiperidin-1-yl]pyrimidin-4-yl]amino]-4-propan-2-yl-2,7-naphthyridin-1-yl]-2-methylazetidin-3-yl]oxyethyl methanesulfonate is sourced from PubChem (CID 166547052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).