4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C31H34FN5O2 — CID 167586565

About 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 167586565) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 167586565
• Molecular Formula: C31H34FN5O2
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.27
• IUPAC Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCN1CCC[C@H]1COc1nc(N2CC3CCC(C3)C2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C31H34FN5O2/c1-2-36-11-5-7-22(36)18-39-31-34-29-26(30(35-31)37-16-19-9-10-20(12-19)17-37)15-33-28(27(29)32)25-14-23(38)13-21-6-3-4-8-24(21)25/h3-4,6,8,13-15,19-20,22,38H,2,5,7,9-12,16-18H2,1H3/t19?,20?,22-/m0/s1
• InChIKey: VJRSHWUTMYKDEX-AOMIVXANSA-N
• XLogP: 5.79
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 167586565) is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCN1CCC[C@H]1COc1nc(N2CC3CCC(C3)C2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1.

What is the InChIKey of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is VJRSHWUTMYKDEX-AOMIVXANSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-2-36-11-5-7-22(36)18-39-31-34-29-26(30(35-31)37-16-19-9-10-20(12-19)17-37)15-33-28(27(29)32)25-14-23(38)13-21-6-3-4-8-24(21)25/h3-4,6,8,13-15,19-20,22,38H,2,5,7,9-12,16-18H2,1H3/t19?,20?,22-/m0/s1.

What are the key properties of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 527.64 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-ethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167586565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).