4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one

C25H19F4N3O4 — CID 171106019

About 4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one

4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one (PubChem CID 171106019) has the molecular formula C25H19F4N3O4 and a molecular weight of 501.44 g/mol. Its IUPAC name is 4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
• PubChem CID: 171106019
• Molecular Formula: C25H19F4N3O4
• Molecular Weight: 501.44 g/mol
• Exact Mass: 501.13
• IUPAC Name: 4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N(CC)CC(F)(F)F)nc(OC)nc4c3C)c12
• InChI: InChI=1S/C25H19F4N3O4/c1-5-15-17(26)8-7-13-9-14(33)10-16(18(13)15)21-12(3)20-19(23(34)36-21)22(31-24(30-20)35-4)32(6-2)11-25(27,28)29/h1,7-10,33H,6,11H2,2-4H3
• InChIKey: NRHDFNDMYGKCBR-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 88.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one (CID 171106019) is 4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one.

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

The canonical SMILES for 4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3oc(=O)c4c(N(CC)CC(F)(F)F)nc(OC)nc4c3C)c12.

What is the InChIKey of 4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one?

The InChIKey is NRHDFNDMYGKCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O4/c1-5-15-17(26)8-7-13-9-14(33)10-16(18(13)15)21-12(3)20-19(23(34)36-21)22(31-24(30-20)35-4)32(6-2)11-25(27,28)29/h1,7-10,33H,6,11H2,2-4H3.

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

4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one has a molecular weight of 501.44 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 171106019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).