4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C29H27FN6O2 — CID 167545123

About 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 167545123) has the molecular formula C29H27FN6O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrido[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-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 167545123
• Molecular Formula: C29H27FN6O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.22
• IUPAC Name: 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: Cn1ccc(COc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)n1
• InChI: InChI=1S/C29H27FN6O2/c1-35-9-8-20(34-35)16-38-29-32-27-24(28(33-29)36-14-17-6-7-18(10-17)15-36)13-31-26(25(27)30)23-12-21(37)11-19-4-2-3-5-22(19)23/h2-5,8-9,11-13,17-18,37H,6-7,10,14-16H2,1H3
• InChIKey: BRPCJEZVFFBOPW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 89.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrido[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-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 167545123) is 4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrido[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-[(1-methylpyrazol-3-yl)methoxy]pyrido[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-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Cn1ccc(COc2nc(N3CC4CCC(C4)C3)c3cnc(-c4cc(O)cc5ccccc45)c(F)c3n2)n1.

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

The InChIKey is BRPCJEZVFFBOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN6O2/c1-35-9-8-20(34-35)16-38-29-32-27-24(28(33-29)36-14-17-6-7-18(10-17)15-36)13-31-26(25(27)30)23-12-21(37)11-19-4-2-3-5-22(19)23/h2-5,8-9,11-13,17-18,37H,6-7,10,14-16H2,1H3.

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

4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 510.57 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(1-methylpyrazol-3-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 167545123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).