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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile

C41H45ClF2N8O3 — CID 176509858

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-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176509858) has the molecular formula C41H45ClF2N8O3 and a molecular weight of 771.31 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-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• PubChem CID: 176509858
• Molecular Formula: C41H45ClF2N8O3
• Molecular Weight: 771.31 g/mol
• Exact Mass: 770.33
• 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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile
• SMILES: C[C@@H]1CN(C/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C[C@@H]2CC#N)C[C@H](C)O1
• InChI: InChI=1S/C41H45ClF2N8O3/c1-26-21-49(22-27(2)55-26)15-5-11-34(53)52-18-17-50(24-30(52)12-14-45)39-32-20-46-37(31-9-3-7-28-8-4-10-33(42)35(28)31)36(44)38(32)47-40(48-39)54-25-41-13-6-16-51(41)23-29(43)19-41/h3-5,7-11,20,26-27,29-30H,6,12-13,15-19,21-25H2,1-2H3/b11-5+/t26-,27+,29-,30+,41+/m1/s1
• InChIKey: BOFHRBHVHDPPGM-KGBJXCICSA-N
• XLogP: 6.19
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.31
LogP ≤ 5	6.19
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-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile (CID 176509858) 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-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is C[C@@H]1CN(C/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C[C@@H]2CC#N)C[C@H](C)O1.

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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile?

The InChIKey is BOFHRBHVHDPPGM-KGBJXCICSA-N. The full InChI is InChI=1S/C41H45ClF2N8O3/c1-26-21-49(22-27(2)55-26)15-5-11-34(53)52-18-17-50(24-30(52)12-14-45)39-32-20-46-37(31-9-3-7-28-8-4-10-33(42)35(28)31)36(44)38(32)47-40(48-39)54-25-41-13-6-16-51(41)23-29(43)19-41/h3-5,7-11,20,26-27,29-30H,6,12-13,15-19,21-25H2,1-2H3/b11-5+/t26-,27+,29-,30+,41+/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-[(2R,6S)-2,6-dimethylmorpholin-4-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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 771.31 g/mol, XLogP of 6.19, 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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176509858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).