4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C33H36F2N6O2 — CID 175812459

About 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 175812459) has the molecular formula C33H36F2N6O2 and a molecular weight of 591.72 g/mol. Its IUPAC name is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 175812459
• Molecular Formula: C33H36F2N6O2
• Molecular Weight: 591.72 g/mol
• Exact Mass: 591.32
• IUPAC Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: [2H]C1([2H])CC[C@@]2(C([2H])([2H])Oc3nc4c(c(N5CC6CCC5CN6)n3)CCN(c3cc(O)cc5ccc(F)c(C#C)c35)C4)C[C@@]([2H])(F)CN12
• InChI: InChI=1S/C33H36F2N6O2/c1-2-25-27(35)7-4-20-12-24(42)13-29(30(20)25)39-11-8-26-28(18-39)37-32(38-31(26)41-17-22-5-6-23(41)15-36-22)43-19-33-9-3-10-40(33)16-21(34)14-33/h1,4,7,12-13,21-23,36,42H,3,5-6,8-11,14-19H2/t21-,22?,23?,33+/m1/s1/i10D2,19D2,21D
• InChIKey: OIENXKKVVSFHBX-MYCTXTETSA-N
• XLogP: 3.91
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.72
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 175812459) is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is [2H]C1([2H])CC[C@@]2(C([2H])([2H])Oc3nc4c(c(N5CC6CCC5CN6)n3)CCN(c3cc(O)cc5ccc(F)c(C#C)c35)C4)C[C@@]([2H])(F)CN12.

What is the InChIKey of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is OIENXKKVVSFHBX-MYCTXTETSA-N. The full InChI is InChI=1S/C33H36F2N6O2/c1-2-25-27(35)7-4-20-12-24(42)13-29(30(20)25)39-11-8-26-28(18-39)37-32(38-31(26)41-17-22-5-6-23(41)15-36-22)43-19-33-9-3-10-40(33)16-21(34)14-33/h1,4,7,12-13,21-23,36,42H,3,5-6,8-11,14-19H2/t21-,22?,23?,33+/m1/s1/i10D2,19D2,21D.

What are the key properties of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 591.72 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(6R,8S)-3,3,6-trideuterio-6-fluoro-1,2,5,7-tetrahydropyrrolizin-8-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 175812459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).