4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C29H31FN6O2 — CID 166631481

About 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166631481) has the molecular formula C29H31FN6O2 and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166631481
• Molecular Formula: C29H31FN6O2
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.25
• IUPAC Name: 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CN1CCC[C@H]1COc1nc(N2CC3CCC2CN3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C29H31FN6O2/c1-35-10-4-6-20(35)16-38-29-33-27-24(28(34-29)36-15-18-8-9-19(36)13-31-18)14-32-26(25(27)30)23-12-21(37)11-17-5-2-3-7-22(17)23/h2-3,5,7,11-12,14,18-20,31,37H,4,6,8-10,13,15-16H2,1H3/t18?,19?,20-/m0/s1
• InChIKey: NMRUWSCNIPYBGK-MHJFOBGBSA-N
• XLogP: 4.10
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166631481) is 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CN1CCC[C@H]1COc1nc(N2CC3CCC2CN3)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is NMRUWSCNIPYBGK-MHJFOBGBSA-N. The full InChI is InChI=1S/C29H31FN6O2/c1-35-10-4-6-20(35)16-38-29-33-27-24(28(34-29)36-15-18-8-9-19(36)13-31-18)14-32-26(25(27)30)23-12-21(37)11-17-5-2-3-7-22(17)23/h2-3,5,7,11-12,14,18-20,31,37H,4,6,8-10,13,15-16H2,1H3/t18?,19?,20-/m0/s1.

What are the key properties of 4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 514.61 g/mol, XLogP of 4.10, 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)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166631481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).