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

C35H39F2N7O2 — CID 166115883

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

4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (PubChem CID 166115883) has the molecular formula C35H39F2N7O2 and a molecular weight of 627.74 g/mol. Its IUPAC name is 4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
• PubChem CID: 166115883
• Molecular Formula: C35H39F2N7O2
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.31
• IUPAC Name: 4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
• SMILES: C[C@H]1CN2CCC[C@@]2(COc2nc(N3CC4CCC(C3)N4C[C@@H]3CN3)c3cnc(-c4cc(O)cc5cccc(F)c45)c(F)c3n2)C1
• InChI: InChI=1S/C35H39F2N7O2/c1-20-12-35(8-3-9-43(35)15-20)19-46-34-40-32-27(33(41-34)42-17-23-6-7-24(18-42)44(23)16-22-13-38-22)14-39-31(30(32)37)26-11-25(45)10-21-4-2-5-28(36)29(21)26/h2,4-5,10-11,14,20,22-24,38,45H,3,6-9,12-13,15-19H2,1H3/t20-,22+,23?,24?,35+/m1/s1
• InChIKey: RWZRIKPDYUOSST-WBQYTPKVSA-N
• XLogP: 4.71
• TPSA: 99.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol (CID 166115883) is 4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is C[C@H]1CN2CCC[C@@]2(COc2nc(N3CC4CCC(C3)N4C[C@@H]3CN3)c3cnc(-c4cc(O)cc5cccc(F)c45)c(F)c3n2)C1.

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

The InChIKey is RWZRIKPDYUOSST-WBQYTPKVSA-N. The full InChI is InChI=1S/C35H39F2N7O2/c1-20-12-35(8-3-9-43(35)15-20)19-46-34-40-32-27(33(41-34)42-17-23-6-7-24(18-42)44(23)16-22-13-38-22)14-39-31(30(32)37)26-11-25(45)10-21-4-2-5-28(36)29(21)26/h2,4-5,10-11,14,20,22-24,38,45H,3,6-9,12-13,15-19H2,1H3/t20-,22+,23?,24?,35+/m1/s1.

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

4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol has a molecular weight of 627.74 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[8-[[(2S)-aziridin-2-yl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol is sourced from PubChem (CID 166115883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).