7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one

C28H19FN6O4 — CID 171105952

About 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (PubChem CID 171105952) has the molecular formula C28H19FN6O4 and a molecular weight of 522.50 g/mol. Its IUPAC name is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171105952
• Molecular Formula: C28H19FN6O4
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.15
• IUPAC Name: 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5ccc6ncnn6c5)nc(OC)nc4c3C)c12
• InChI: InChI=1S/C28H19FN6O4/c1-4-18-20(29)7-6-16-9-17(36)10-19(22(16)18)25-14(2)24-23(27(37)39-25)26(34-28(33-24)38-3)30-11-15-5-8-21-31-13-32-35(21)12-15/h1,5-10,12-13,36H,11H2,2-3H3,(H,30,33,34)
• InChIKey: CUIQOUUIVKAFMT-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 127.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.50
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one (CID 171105952) is 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(NCc5ccc6ncnn6c5)nc(OC)nc4c3C)c12.

What is the InChIKey of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

The InChIKey is CUIQOUUIVKAFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN6O4/c1-4-18-20(29)7-6-16-9-17(36)10-19(22(16)18)25-14(2)24-23(27(37)39-25)26(34-28(33-24)38-3)30-11-15-5-8-21-31-13-32-35(21)12-15/h1,5-10,12-13,36H,11H2,2-3H3,(H,30,33,34).

What are the key properties of 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one?

7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one has a molecular weight of 522.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171105952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).