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

C34H35F3N6O2 — CID 176883350

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

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176883350) has the molecular formula C34H35F3N6O2 and a molecular weight of 616.69 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[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-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176883350
• Molecular Formula: C34H35F3N6O2
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.28
• IUPAC Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[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(OCC5(C)CN(CC)CCC5F)nc4c3F)c12
• InChI: InChI=1S/C34H35F3N6O2/c1-4-23-26(35)9-6-19-12-22(44)13-24(28(19)23)30-29(37)31-25(14-38-30)32(43-15-20-7-8-21(16-43)39-20)41-33(40-31)45-18-34(3)17-42(5-2)11-10-27(34)36/h1,6,9,12-14,20-21,27,39,44H,5,7-8,10-11,15-18H2,2-3H3/t20-,21+,27?,34?
• InChIKey: MBLDYOQKSWXZNH-BRFUCZJGSA-N
• XLogP: 5.20
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.69
LogP ≤ 5	5.20
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-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[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-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176883350) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[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-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[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-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[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(OCC5(C)CN(CC)CCC5F)nc4c3F)c12.

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

The InChIKey is MBLDYOQKSWXZNH-BRFUCZJGSA-N. The full InChI is InChI=1S/C34H35F3N6O2/c1-4-23-26(35)9-6-19-12-22(44)13-24(28(19)23)30-29(37)31-25(14-38-30)32(43-15-20-7-8-21(16-43)39-20)41-33(40-31)45-18-34(3)17-42(5-2)11-10-27(34)36/h1,6,9,12-14,20-21,27,39,44H,5,7-8,10-11,15-18H2,2-3H3/t20-,21+,27?,34?.

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

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 616.69 g/mol, XLogP of 5.20, 6 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-3-yl]-2-[(1-ethyl-4-fluoro-3-methylpiperidin-3-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176883350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).