4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C35H31F3N6O2 — CID 171099606

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171099606) has the molecular formula C35H31F3N6O2 and a molecular weight of 624.67 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171099606
• Molecular Formula: C35H31F3N6O2
• Molecular Weight: 624.67 g/mol
• Exact Mass: 624.25
• IUPAC Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5[C@@H]6CC[C@H]5CNC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C35H31F3N6O2/c1-3-24-26(37)9-6-19-12-23(45)13-25(28(19)24)31-30(38)32-29(27(4-2)40-31)33(44-21-7-8-22(44)16-39-15-21)42-34(41-32)46-18-35-10-5-11-43(35)17-20(36)14-35/h1-2,6,9,12-13,20-22,39,45H,5,7-8,10-11,14-18H2/t20-,21-,22+,35+/m1/s1
• InChIKey: FWKIDSJDEAAYGZ-AWTXZTSKSA-N
• XLogP: 4.69
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
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 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171099606) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#C)c4c(N5[C@@H]6CC[C@H]5CNC6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is FWKIDSJDEAAYGZ-AWTXZTSKSA-N. The full InChI is InChI=1S/C35H31F3N6O2/c1-3-24-26(37)9-6-19-12-23(45)13-25(28(19)24)31-30(38)32-29(27(4-2)40-31)33(44-21-7-8-22(44)16-39-15-21)42-34(41-32)46-18-35-10-5-11-43(35)17-20(36)14-35/h1-2,6,9,12-13,20-22,39,45H,5,7-8,10-11,14-18H2/t20-,21-,22+,35+/m1/s1.

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

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 624.67 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-ethynyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171099606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).