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

C34H35F3N6O2 — CID 170362471

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170362471) has the molecular formula C34H35F3N6O2 and a molecular weight of 616.69 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170362471
• Molecular Formula: C34H35F3N6O2
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.28
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(C)c4c(N5CC6CCC(C5)N6)nc(OCC5CCCNC[C@H](F)C5)nc4c3F)c12
• InChI: InChI=1S/C34H35F3N6O2/c1-3-25-27(36)9-6-20-12-24(44)13-26(29(20)25)31-30(37)32-28(18(2)39-31)33(43-15-22-7-8-23(16-43)40-22)42-34(41-32)45-17-19-5-4-10-38-14-21(35)11-19/h1,6,9,12-13,19,21-23,38,40,44H,4-5,7-8,10-11,14-17H2,2H3/t19?,21-,22?,23?/m1/s1
• InChIKey: IOWKROICUQRKBM-QIZBSDEFSA-N
• XLogP: 5.17
• TPSA: 95.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170362471) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C)c4c(N5CC6CCC(C5)N6)nc(OCC5CCCNC[C@H](F)C5)nc4c3F)c12.

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

The InChIKey is IOWKROICUQRKBM-QIZBSDEFSA-N. The full InChI is InChI=1S/C34H35F3N6O2/c1-3-25-27(36)9-6-20-12-24(44)13-26(29(20)25)31-30(37)32-28(18(2)39-31)33(43-15-22-7-8-23(16-43)40-22)42-34(41-32)45-17-19-5-4-10-38-14-21(35)11-19/h1,6,9,12-13,19,21-23,38,40,44H,4-5,7-8,10-11,14-17H2,2H3/t19?,21-,22?,23?/m1/s1.

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

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 616.69 g/mol, XLogP of 5.17, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(3R)-3-fluoroazocan-5-yl]methoxy]-5-methylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170362471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).