5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine

C60H56F4N8O3 — CID 170967405

About 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine

5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine (PubChem CID 170967405) has the molecular formula C60H56F4N8O3 and a molecular weight of 1013.15 g/mol. Its IUPAC name is 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine
• PubChem CID: 170967405
• Molecular Formula: C60H56F4N8O3
• Molecular Weight: 1013.15 g/mol
• Exact Mass: 1012.44
• IUPAC Name: 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(C(C)C)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.C#Cc1cccc2cccc(-c3ncc4c(C(C)C)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12
• InChI: InChI=1S/C30H28F2N4O2.C30H28F2N4O/c1-4-18-7-5-8-19-11-21(37)12-22(24(18)19)27-25(32)28-23(14-33-27)26(17(2)3)34-29(35-28)38-16-30-9-6-10-36(30)15-20(31)13-30;1-4-19-8-5-9-20-10-6-11-22(24(19)20)27-25(32)28-23(15-33-27)26(18(2)3)34-29(35-28)37-17-30-12-7-13-36(30)16-21(31)14-30/h1,5,7-8,11-12,14,17,20,37H,6,9-10,13,15-16H2,2-3H3;1,5-6,8-11,15,18,21H,7,12-14,16-17H2,2-3H3
• InChIKey: PTEUMQIWXXCLMP-UHFFFAOYSA-N
• XLogP: 11.79
• TPSA: 122.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.15
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine?

The IUPAC name of 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine (CID 170967405) is 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine.

What is the SMILES notation for 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine?

The canonical SMILES for 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine is C#Cc1cccc2cc(O)cc(-c3ncc4c(C(C)C)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.C#Cc1cccc2cccc(-c3ncc4c(C(C)C)nc(OCC56CCCN5CC(F)C6)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine?

The InChIKey is PTEUMQIWXXCLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F2N4O2.C30H28F2N4O/c1-4-18-7-5-8-19-11-21(37)12-22(24(18)19)27-25(32)28-23(14-33-27)26(17(2)3)34-29(35-28)38-16-30-9-6-10-36(30)15-20(31)13-30;1-4-19-8-5-9-20-10-6-11-22(24(19)20)27-25(32)28-23(15-33-27)26(18(2)3)34-29(35-28)37-17-30-12-7-13-36(30)16-21(31)14-30/h1,5,7-8,11-12,14,17,20,37H,6,9-10,13,15-16H2,2-3H3;1,5-6,8-11,15,18,21H,7,12-14,16-17H2,2-3H3.

What are the key properties of 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine?

5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine has a molecular weight of 1013.15 g/mol, XLogP of 11.79, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-4-[8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4-propan-2-ylpyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170967405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).