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

C34H32F2N6O — CID 171590884

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

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171590884) has the molecular formula C34H32F2N6O and a molecular weight of 578.67 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171590884
• Molecular Formula: C34H32F2N6O
• Molecular Weight: 578.67 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(/C=C/C56CCCN5CCC6)nc4c3F)c12
• InChI: InChI=1S/C34H32F2N6O/c1-2-24-27(35)8-5-20-15-23(43)16-25(29(20)24)31-30(36)32-26(17-37-31)33(41-18-21-6-7-22(19-41)38-21)40-28(39-32)9-12-34-10-3-13-42(34)14-4-11-34/h1,5,8-9,12,15-17,21-22,38,43H,3-4,6-7,10-11,13-14,18-19H2/b12-9+/t21-,22+
• InChIKey: UDWVBNAGHAWTLY-JLGWHQMESA-N
• XLogP: 5.39
• TPSA: 77.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171590884) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(/C=C/C56CCCN5CCC6)nc4c3F)c12.

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

The InChIKey is UDWVBNAGHAWTLY-JLGWHQMESA-N. The full InChI is InChI=1S/C34H32F2N6O/c1-2-24-27(35)8-5-20-15-23(43)16-25(29(20)24)31-30(36)32-26(17-37-31)33(41-18-21-6-7-22(19-41)38-21)40-28(39-32)9-12-34-10-3-13-42(34)14-4-11-34/h1,5,8-9,12,15-17,21-22,38,43H,3-4,6-7,10-11,13-14,18-19H2/b12-9+/t21-,22+.

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

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 578.67 g/mol, XLogP of 5.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(E)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethenyl]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171590884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).