4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H46F2N6O2 — CID 169228879

About 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 169228879) has the molecular formula C39H46F2N6O2 and a molecular weight of 668.83 g/mol. Its IUPAC name is 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 169228879
• Molecular Formula: C39H46F2N6O2
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.37
• IUPAC Name: 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCCCCCCCC)C5)nc4c3F)c12
• InChI: InChI=1S/C39H46F2N6O2/c1-3-5-6-7-8-9-10-11-17-46-18-16-29(24-46)49-39-44-37-32(38(45-39)47-22-26-13-14-27(23-47)43-26)21-42-36(35(37)41)31-20-28(48)19-25-12-15-33(40)30(4-2)34(25)31/h2,12,15,19-21,26-27,29,43,48H,3,5-11,13-14,16-18,22-24H2,1H3
• InChIKey: FWUXPHULRITOEJ-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 169228879) is 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC5CCN(CCCCCCCCCC)C5)nc4c3F)c12.

What is the InChIKey of 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is FWUXPHULRITOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46F2N6O2/c1-3-5-6-7-8-9-10-11-17-46-18-16-29(24-46)49-39-44-37-32(38(45-39)47-22-26-13-14-27(23-47)43-26)21-42-36(35(37)41)31-20-28(48)19-25-12-15-33(40)30(4-2)34(25)31/h2,12,15,19-21,26-27,29,43,48H,3,5-11,13-14,16-18,22-24H2,1H3.

What are the key properties of 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 668.83 g/mol, XLogP of 7.34, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-decylpyrrolidin-3-yl)oxy-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 169228879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).