4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine

C33H35F3N6O2 — CID 170380730

About 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine (PubChem CID 170380730) has the molecular formula C33H35F3N6O2 and a molecular weight of 604.68 g/mol. Its IUPAC name is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine
• PubChem CID: 170380730
• Molecular Formula: C33H35F3N6O2
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.28
• IUPAC Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine
• SMILES: CCOc1nc(-c2c(F)ccc3ccccc23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12
• InChI: InChI=1S/C33H35F3N6O2/c1-2-43-31-26-29(27(36)28(38-31)25-23-7-4-3-6-19(23)8-11-24(25)35)39-32(40-30(26)41-16-21-9-10-22(17-41)37-21)44-18-33-12-5-13-42(33)15-20(34)14-33/h3-4,6-8,11,20-22,37H,2,5,9-10,12-18H2,1H3/t20-,21-,22+,33+/m1/s1
• InChIKey: JHQOTIVUPHNUEB-MPFLBCTQSA-N
• XLogP: 5.42
• TPSA: 75.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine (CID 170380730) is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine is CCOc1nc(-c2c(F)ccc3ccccc23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3C[C@H]4CC[C@@H](C3)N4)c12.

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

The InChIKey is JHQOTIVUPHNUEB-MPFLBCTQSA-N. The full InChI is InChI=1S/C33H35F3N6O2/c1-2-43-31-26-29(27(36)28(38-31)25-23-7-4-3-6-19(23)8-11-24(25)35)39-32(40-30(26)41-16-21-9-10-22(17-41)37-21)44-18-33-12-5-13-42(33)15-20(34)14-33/h3-4,6-8,11,20-22,37H,2,5,9-10,12-18H2,1H3/t20-,21-,22+,33+/m1/s1.

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

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine has a molecular weight of 604.68 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-ethoxy-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(2-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 170380730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).