4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid

C27H22FN3O6 — CID 171105920

About 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid

4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid (PubChem CID 171105920) has the molecular formula C27H22FN3O6 and a molecular weight of 503.49 g/mol. Its IUPAC name is 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid.

Molecular Properties

• Compound Name: 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid
• PubChem CID: 171105920
• Molecular Formula: C27H22FN3O6
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.15
• IUPAC Name: 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCC5)nc(OCCCC(=O)O)nc4c3C)c12
• InChI: InChI=1S/C27H22FN3O6/c1-3-17-19(28)8-7-15-12-16(32)13-18(21(15)17)24-14(2)23-22(26(35)37-24)25(31-9-5-10-31)30-27(29-23)36-11-4-6-20(33)34/h1,7-8,12-13,32H,4-6,9-11H2,2H3,(H,33,34)
• InChIKey: AOTITYUAAFQHJU-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid?

The IUPAC name of 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid (CID 171105920) is 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid.

What is the SMILES notation for 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid?

The canonical SMILES for 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N5CCC5)nc(OCCCC(=O)O)nc4c3C)c12.

What is the InChIKey of 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid?

The InChIKey is AOTITYUAAFQHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O6/c1-3-17-19(28)8-7-15-12-16(32)13-18(21(15)17)24-14(2)23-22(26(35)37-24)25(31-9-5-10-31)30-27(29-23)36-11-4-6-20(33)34/h1,7-8,12-13,32H,4-6,9-11H2,2H3,(H,33,34).

What are the key properties of 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid?

4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid has a molecular weight of 503.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(azetidin-1-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-methyl-5-oxopyrano[4,3-d]pyrimidin-2-yl]oxybutanoic acid is sourced from PubChem (CID 171105920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).