4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C38H38F2N6O3 — CID 171812046

About 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171812046) has the molecular formula C38H38F2N6O3 and a molecular weight of 664.76 g/mol. Its IUPAC name is 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171812046
• Molecular Formula: C38H38F2N6O3
• Molecular Weight: 664.76 g/mol
• Exact Mass: 664.30
• IUPAC Name: 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C(C)(C)O)(C5)N6)nc(OCC56CC(=C)CN5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C38H38F2N6O3/c1-6-26-29(39)8-7-23-11-25(47)12-27(30(23)26)32-31(40)33-28(15-41-32)34(45-18-24-9-10-38(19-45,44-24)36(4,5)48)43-35(42-33)49-20-37-13-21(2)16-46(37)17-22(3)14-37/h1,7-8,11-12,15,24,44,47-48H,2-3,9-10,13-14,16-20H2,4-5H3
• InChIKey: FLFPRLKCXZYKOY-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 106.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.76
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171812046) is 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C(C)(C)O)(C5)N6)nc(OCC56CC(=C)CN5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is FLFPRLKCXZYKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F2N6O3/c1-6-26-29(39)8-7-23-11-25(47)12-27(30(23)26)32-31(40)33-28(15-41-32)34(45-18-24-9-10-38(19-45,44-24)36(4,5)48)43-35(42-33)49-20-37-13-21(2)16-46(37)17-22(3)14-37/h1,7-8,11-12,15,24,44,47-48H,2-3,9-10,13-14,16-20H2,4-5H3.

What are the key properties of 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 664.76 g/mol, XLogP of 5.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-4-[1-(2-hydroxypropan-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171812046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).