4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol

C30H31F3N6O2 — CID 166535236

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (PubChem CID 166535236) has the molecular formula C30H31F3N6O2 and a molecular weight of 564.61 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
• PubChem CID: 166535236
• Molecular Formula: C30H31F3N6O2
• Molecular Weight: 564.61 g/mol
• Exact Mass: 564.25
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
• SMILES: CN1C[C@H](F)C[C@H]1CCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(F)c2n1
• InChI: InChI=1S/C30H31F3N6O2/c1-38-13-17(31)10-20(38)7-8-41-30-36-28-23(29(37-30)39-14-18-5-6-19(15-39)35-18)12-34-27(26(28)33)22-11-21(40)9-16-3-2-4-24(32)25(16)22/h2-4,9,11-12,17-20,35,40H,5-8,10,13-15H2,1H3/t17-,18?,19?,20-/m1/s1
• InChIKey: RRBJKYMQZGFTPI-YNIZLOQISA-N
• XLogP: 4.58
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.61
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (CID 166535236) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is CN1C[C@H](F)C[C@H]1CCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cc(O)cc4cccc(F)c34)c(F)c2n1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?

The InChIKey is RRBJKYMQZGFTPI-YNIZLOQISA-N. The full InChI is InChI=1S/C30H31F3N6O2/c1-38-13-17(31)10-20(38)7-8-41-30-36-28-23(29(37-30)39-14-18-5-6-19(15-39)35-18)12-34-27(26(28)33)22-11-21(40)9-16-3-2-4-24(32)25(16)22/h2-4,9,11-12,17-20,35,40H,5-8,10,13-15H2,1H3/t17-,18?,19?,20-/m1/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol has a molecular weight of 564.61 g/mol, XLogP of 4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-[(2R,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 166535236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).