acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C41H48ClF3N8O3 — CID 169128056

About acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 169128056) has the molecular formula C41H48ClF3N8O3 and a molecular weight of 793.34 g/mol. Its IUPAC name is acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 169128056
• Molecular Formula: C41H48ClF3N8O3
• Molecular Weight: 793.34 g/mol
• Exact Mass: 792.35
• IUPAC Name: acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: CC#N.COc1nc(N2CCN(C(=O)/C=C/CN3CC(C)O[C@@H](C)C3)CC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1
• InChI: InChI=1S/C32H33ClF2N6O3.C7H12FN.C2H3N/c1-19-17-39(18-20(2)44-19)11-5-8-25(42)40-12-14-41(15-13-40)31-23-16-36-29(28(35)30(23)37-32(38-31)43-3)22-7-4-6-21-9-10-24(34)27(33)26(21)22;8-6-4-7-2-1-3-9(7)5-6;1-2-3/h4-10,16,19-20H,11-15,17-18H2,1-3H3;6-7H,1-5H2;1H3/b8-5+;;/t19-,20?;;/m0../s1
• InChIKey: OHTSCOGUDXMXHY-JLTBMNQBSA-N
• XLogP: 6.82
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.34
LogP ≤ 5	6.82
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 acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 169128056) is acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is CC#N.COc1nc(N2CCN(C(=O)/C=C/CN3CC(C)O[C@@H](C)C3)CC2)c2cnc(-c3cccc4ccc(F)c(Cl)c34)c(F)c2n1.FC1CC2CCCN2C1.

What is the InChIKey of acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is OHTSCOGUDXMXHY-JLTBMNQBSA-N. The full InChI is InChI=1S/C32H33ClF2N6O3.C7H12FN.C2H3N/c1-19-17-39(18-20(2)44-19)11-5-8-25(42)40-12-14-41(15-13-40)31-23-16-36-29(28(35)30(23)37-32(38-31)43-3)22-7-4-6-21-9-10-24(34)27(33)26(21)22;8-6-4-7-2-1-3-9(7)5-6;1-2-3/h4-10,16,19-20H,11-15,17-18H2,1-3H3;6-7H,1-5H2;1H3/b8-5+;;/t19-,20?;;/m0../s1.

What are the key properties of acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 793.34 g/mol, XLogP of 6.82, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;(E)-1-[4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(2S)-2,6-dimethylmorpholin-4-yl]but-2-en-1-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 169128056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).