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

C38H37F3N6O3 — CID 171099669

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171099669) has the molecular formula C38H37F3N6O3 and a molecular weight of 682.75 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171099669
• Molecular Formula: C38H37F3N6O3
• Molecular Weight: 682.75 g/mol
• Exact Mass: 682.29
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#CC(C)(C)O)c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C38H37F3N6O3/c1-4-26-28(40)9-6-21-14-25(48)15-27(30(21)26)33-32(41)34-31(29(43-33)10-12-37(2,3)49)35(46-18-23-7-8-24(19-46)42-23)45-36(44-34)50-20-38-11-5-13-47(38)17-22(39)16-38/h1,6,9,14-15,22-24,42,48-49H,5,7-8,11,13,16-20H2,2-3H3/t22-,23-,24+,38+/m1/s1
• InChIKey: CBBCDXGJAZKRLG-NWEXKBSVSA-N
• XLogP: 4.83
• TPSA: 106.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	682.75
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171099669) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#CC(C)(C)O)c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is CBBCDXGJAZKRLG-NWEXKBSVSA-N. The full InChI is InChI=1S/C38H37F3N6O3/c1-4-26-28(40)9-6-21-14-25(48)15-27(30(21)26)33-32(41)34-31(29(43-33)10-12-37(2,3)49)35(46-18-23-7-8-24(19-46)42-23)45-36(44-34)50-20-38-11-5-13-47(38)17-22(39)16-38/h1,6,9,14-15,22-24,42,48-49H,5,7-8,11,13,16-20H2,2-3H3/t22-,23-,24+,38+/m1/s1.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 682.75 g/mol, XLogP of 4.83, 5 rotatable bonds, 3 hydrogen bond donors, and 9 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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-hydroxy-3-methylbut-1-ynyl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171099669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).