lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate

C33H31FLiN5O4 — CID 176924787

About lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate

lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate (PubChem CID 176924787) has the molecular formula C33H31FLiN5O4 and a molecular weight of 587.58 g/mol. Its IUPAC name is lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate.

Molecular Properties

• Compound Name: lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate
• PubChem CID: 176924787
• Molecular Formula: C33H31FLiN5O4
• Molecular Weight: 587.58 g/mol
• Exact Mass: 587.25
• IUPAC Name: lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate
• SMILES: CC1c2c(OC3CC4(C3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)[O-])C4)ccnc2CCN1Cc1ccccc1.[Li+]
• InChI: InChI=1S/C33H32FN5O4.Li/c1-21-30-26(10-12-38(21)17-22-5-3-2-4-6-22)36-11-9-28(30)42-24-14-33(15-24)18-39(19-33)31-29(16-35-20-37-31)43-27-8-7-23(34)13-25(27)32(40)41;/h2-9,11,13,16,20-21,24H,10,12,14-15,17-19H2,1H3,(H,40,41);/q;+1/p-1
• InChIKey: QEEBBGNUXWOYJU-UHFFFAOYSA-M
• XLogP: 1.34
• TPSA: 103.74 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.58
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate?

The IUPAC name of lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate (CID 176924787) is lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate.

What is the SMILES notation for lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate?

The canonical SMILES for lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate is CC1c2c(OC3CC4(C3)CN(c3ncncc3Oc3ccc(F)cc3C(=O)[O-])C4)ccnc2CCN1Cc1ccccc1.[Li+].

What is the InChIKey of lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate?

The InChIKey is QEEBBGNUXWOYJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H32FN5O4.Li/c1-21-30-26(10-12-38(21)17-22-5-3-2-4-6-22)36-11-9-28(30)42-24-14-33(15-24)18-39(19-33)31-29(16-35-20-37-31)43-27-8-7-23(34)13-25(27)32(40)41;/h2-9,11,13,16,20-21,24H,10,12,14-15,17-19H2,1H3,(H,40,41);/q;+1/p-1.

What are the key properties of lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate?

lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate has a molecular weight of 587.58 g/mol, XLogP of 1.34, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for lithium 2-[4-[6-[(6-benzyl-5-methyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate is sourced from PubChem (CID 176924787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).