2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C40H41ClF2N8O3 — CID 169128049

About 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 169128049) has the molecular formula C40H41ClF2N8O3 and a molecular weight of 755.27 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 169128049
• Molecular Formula: C40H41ClF2N8O3
• Molecular Weight: 755.27 g/mol
• Exact Mass: 754.30
• IUPAC Name: 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)/C=C/CN1CC2CC(C1)O2
• InChI: InChI=1S/C40H41ClF2N8O3/c41-32-8-2-6-25-5-1-7-30(34(25)32)36-35(43)37-31(19-45-36)38(47-39(46-37)53-24-40-11-4-14-50(40)20-26(42)18-40)49-15-16-51(27(21-49)10-12-44)33(52)9-3-13-48-22-28-17-29(23-48)54-28/h1-3,5-9,19,26-29H,4,10-11,13-18,20-24H2/b9-3+/t26-,27+,28?,29?,40+/m1/s1
• InChIKey: KYSCSQXOAJMMJR-WJPPZXISSA-N
• XLogP: 5.55
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.27
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 169128049) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is N#CC[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CCN1C(=O)/C=C/CN1CC2CC(C1)O2.

What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is KYSCSQXOAJMMJR-WJPPZXISSA-N. The full InChI is InChI=1S/C40H41ClF2N8O3/c41-32-8-2-6-25-5-1-7-30(34(25)32)36-35(43)37-31(19-45-36)38(47-39(46-37)53-24-40-11-4-14-50(40)20-26(42)18-40)49-15-16-51(27(21-49)10-12-44)33(52)9-3-13-48-22-28-17-29(23-48)54-28/h1-3,5-9,19,26-29H,4,10-11,13-18,20-24H2/b9-3+/t26-,27+,28?,29?,40+/m1/s1.

What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 755.27 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 169128049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).