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

C38H38F2N6O4 — CID 171812038

About 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-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-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171812038) has the molecular formula C38H38F2N6O4 and a molecular weight of 683.77 g/mol. Its IUPAC name is 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-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-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171812038
• Molecular Formula: C38H38F2N6O4
• Molecular Weight: 683.77 g/mol
• Exact Mass: 683.31
• IUPAC Name: 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: [2H]C([2H])([2H])OC[C@]12CC[C@H](CN(c3nc(OCC45CC(=C)CN4CC(=C)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(C#C)c56)nc(OC)c34)C1)N2
• InChI: InChI=1S/C38H38F2N6O4/c1-6-26-28(39)8-7-23-11-25(47)12-27(29(23)26)32-31(40)33-30(35(41-32)49-5)34(45-17-24-9-10-37(18-45,44-24)19-48-4)43-36(42-33)50-20-38-13-21(2)15-46(38)16-22(3)14-38/h1,7-8,11-12,24,44,47H,2-3,9-10,13-20H2,4-5H3/t24-,37+/m1/s1/i4D3
• InChIKey: WDPIIVGRUCSBES-NGRDGICHSA-N
• XLogP: 5.12
• TPSA: 105.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.77
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-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-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171812038) is 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-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-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-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-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is [2H]C([2H])([2H])OC[C@]12CC[C@H](CN(c3nc(OCC45CC(=C)CN4CC(=C)C5)nc4c(F)c(-c5cc(O)cc6ccc(F)c(C#C)c56)nc(OC)c34)C1)N2.

What is the InChIKey of 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-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 WDPIIVGRUCSBES-NGRDGICHSA-N. The full InChI is InChI=1S/C38H38F2N6O4/c1-6-26-28(39)8-7-23-11-25(47)12-27(29(23)26)32-31(40)33-30(35(41-32)49-5)34(45-17-24-9-10-37(18-45,44-24)19-48-4)43-36(42-33)50-20-38-13-21(2)15-46(38)16-22(3)14-38/h1,7-8,11-12,24,44,47H,2-3,9-10,13-20H2,4-5H3/t24-,37+/m1/s1/i4D3.

What are the key properties of 4-[2-[(2,6-dimethylidene-1,3,5,7-tetrahydropyrrolizin-8-yl)methoxy]-8-fluoro-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-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-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-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 683.77 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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-5-methoxy-4-[(1S,5R)-1-(trideuteriomethoxymethyl)-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 171812038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).