4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one

C24H20FN3O4 — CID 171106399

About 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one

4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106399) has the molecular formula C24H20FN3O4 and a molecular weight of 433.44 g/mol. Its IUPAC name is 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106399
• Molecular Formula: C24H20FN3O4
• Molecular Weight: 433.44 g/mol
• Exact Mass: 433.14
• IUPAC Name: 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
• SMILES: COc1nc(NC2CC=CC2)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1
• InChI: InChI=1S/C24H20FN3O4/c1-12-20-19(22(28-24(27-20)31-2)26-14-7-3-4-8-14)23(30)32-21(12)16-11-15(29)10-13-6-5-9-17(25)18(13)16/h3-6,9-11,14,29H,7-8H2,1-2H3,(H,26,27,28)
• InChIKey: HJECHFHFTBVEAB-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 97.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.44
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171106399) is 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one is COc1nc(NC2CC=CC2)c2c(=O)oc(-c3cc(O)cc4cccc(F)c34)c(C)c2n1.

What is the InChIKey of 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?

The InChIKey is HJECHFHFTBVEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O4/c1-12-20-19(22(28-24(27-20)31-2)26-14-7-3-4-8-14)23(30)32-21(12)16-11-15(29)10-13-6-5-9-17(25)18(13)16/h3-6,9-11,14,29H,7-8H2,1-2H3,(H,26,27,28).

What are the key properties of 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?

4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 433.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopent-3-en-1-ylamino)-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).