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

C35H38FN5O4 — CID 176924463

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

ethane;methyl 2-[4-[6-[(6-benzyl-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 176924463) has the molecular formula C35H38FN5O4 and a molecular weight of 611.72 g/mol. Its IUPAC name is ethane;methyl 2-[4-[6-[(6-benzyl-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: ethane;methyl 2-[4-[6-[(6-benzyl-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: 176924463
• Molecular Formula: C35H38FN5O4
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.29
• IUPAC Name: ethane;methyl 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate
• SMILES: CC.COC(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1
• InChI: InChI=1S/C33H32FN5O4.C2H6/c1-41-32(40)25-13-23(34)7-8-28(25)43-30-16-35-21-37-31(30)39-19-33(20-39)14-24(15-33)42-29-9-11-36-27-10-12-38(18-26(27)29)17-22-5-3-2-4-6-22;1-2/h2-9,11,13,16,21,24H,10,12,14-15,17-20H2,1H3;1-2H3
• InChIKey: FGWMQEFJAORTET-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 89.91 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[6-[(6-benzyl-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 ethane;methyl 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate (CID 176924463) is ethane;methyl 2-[4-[6-[(6-benzyl-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 ethane;methyl 2-[4-[6-[(6-benzyl-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 ethane;methyl 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluorobenzoate is CC.COC(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1.

What is the InChIKey of ethane;methyl 2-[4-[6-[(6-benzyl-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 FGWMQEFJAORTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN5O4.C2H6/c1-41-32(40)25-13-23(34)7-8-28(25)43-30-16-35-21-37-31(30)39-19-33(20-39)14-24(15-33)42-29-9-11-36-27-10-12-38(18-26(27)29)17-22-5-3-2-4-6-22;1-2/h2-9,11,13,16,21,24H,10,12,14-15,17-20H2,1H3;1-2H3.

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

ethane;methyl 2-[4-[6-[(6-benzyl-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 611.72 g/mol, XLogP of 6.22, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[4-[6-[(6-benzyl-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 176924463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).