5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C32H30F2N6O2 — CID 166551092

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 166551092) has the molecular formula C32H30F2N6O2 and a molecular weight of 568.63 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 166551092
• Molecular Formula: C32H30F2N6O2
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.24
• IUPAC Name: 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(N5CC6CCC(C5)N6C)nc4c3F)c12
• InChI: InChI=1S/C32H30F2N6O2/c1-3-23-26(33)9-4-17-10-20(41)11-24(27(17)23)29-28(34)30-25(12-35-29)31(39-15-21-7-8-22(16-39)42-21)37-32(36-30)40-13-18-5-6-19(14-40)38(18)2/h1,4,9-12,18-19,21-22,41H,5-8,13-16H2,2H3/t18?,19?,21-,22+
• InChIKey: DULFNJJQBPPHSR-CCPUVJKHSA-N
• XLogP: 4.46
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 166551092) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)O6)nc(N5CC6CCC(C5)N6C)nc4c3F)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The InChIKey is DULFNJJQBPPHSR-CCPUVJKHSA-N. The full InChI is InChI=1S/C32H30F2N6O2/c1-3-23-26(33)9-4-17-10-20(41)11-24(27(17)23)29-28(34)30-25(12-35-29)31(39-15-21-7-8-22(16-39)42-21)37-32(36-30)40-13-18-5-6-19(14-40)38(18)2/h1,4,9-12,18-19,21-22,41H,5-8,13-16H2,2H3/t18?,19?,21-,22+.

What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 568.63 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 166551092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).