4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C27H27FN4O2 — CID 167691036

About 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 167691036) has the molecular formula C27H27FN4O2 and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 167691036
• Molecular Formula: C27H27FN4O2
• Molecular Weight: 458.54 g/mol
• Exact Mass: 458.21
• IUPAC Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCCOc1nc(N2CC3CCC(C3)C2)c2cnc(-c3cc(O)cc4ccccc34)c(F)c2n1
• InChI: InChI=1S/C27H27FN4O2/c1-2-9-34-27-30-25-22(26(31-27)32-14-16-7-8-17(10-16)15-32)13-29-24(23(25)28)21-12-19(33)11-18-5-3-4-6-20(18)21/h3-6,11-13,16-17,33H,2,7-10,14-15H2,1H3
• InChIKey: XPNKDCZOFUDMKE-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 71.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.54
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 167691036) is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[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)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCCOc1nc(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)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is XPNKDCZOFUDMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2/c1-2-9-34-27-30-25-22(26(31-27)32-14-16-7-8-17(10-16)15-32)13-29-24(23(25)28)21-12-19(33)11-18-5-3-4-6-20(18)21/h3-6,11-13,16-17,33H,2,7-10,14-15H2,1H3.

What are the key properties of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 458.54 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-propoxypyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167691036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).