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

C36H39F3N6O3 — CID 176883164

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]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]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176883164) has the molecular formula C36H39F3N6O3 and a molecular weight of 660.74 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]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]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176883164
• Molecular Formula: C36H39F3N6O3
• Molecular Weight: 660.74 g/mol
• Exact Mass: 660.30
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(OCC)c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]5(C)CN(C)CC[C@@H]5CF)nc4c3F)c12
• InChI: InChI=1S/C36H39F3N6O3/c1-5-25-27(38)10-7-20-13-24(46)14-26(28(20)25)31-30(39)32-29(34(41-31)47-6-2)33(45-16-22-8-9-23(17-45)40-22)43-35(42-32)48-19-36(3)18-44(4)12-11-21(36)15-37/h1,7,10,13-14,21-23,40,46H,6,8-9,11-12,15-19H2,2-4H3/t21-,22-,23+,36+/m1/s1
• InChIKey: KBAIXGJWKSBSSO-NABKRADQSA-N
• XLogP: 5.46
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.74
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
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]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]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]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176883164) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]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]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]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]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(OCC)c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@]5(C)CN(C)CC[C@@H]5CF)nc4c3F)c12.

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

The InChIKey is KBAIXGJWKSBSSO-NABKRADQSA-N. The full InChI is InChI=1S/C36H39F3N6O3/c1-5-25-27(38)10-7-20-13-24(46)14-26(28(20)25)31-30(39)32-29(34(41-31)47-6-2)33(45-16-22-8-9-23(17-45)40-22)43-35(42-32)48-19-36(3)18-44(4)12-11-21(36)15-37/h1,7,10,13-14,21-23,40,46H,6,8-9,11-12,15-19H2,2-4H3/t21-,22-,23+,36+/m1/s1.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]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]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 660.74 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 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]-5-ethoxy-8-fluoro-2-[[(3S,4S)-4-(fluoromethyl)-1,3-dimethylpiperidin-3-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176883164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).