(E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

C34H36F2N6O3 — CID 169127857

About (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one

(E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (PubChem CID 169127857) has the molecular formula C34H36F2N6O3 and a molecular weight of 614.70 g/mol. Its IUPAC name is (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
• PubChem CID: 169127857
• Molecular Formula: C34H36F2N6O3
• Molecular Weight: 614.70 g/mol
• Exact Mass: 614.28
• IUPAC Name: (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one
• SMILES: CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/CN6[C@@H]7CC[C@H]6COC7)CC5)nc(OC)nc4c3F)c12
• InChI: InChI=1S/C34H36F2N6O3/c1-3-24-27(35)12-9-21-6-4-7-25(29(21)24)31-30(36)32-26(18-37-31)33(39-34(38-32)44-2)41-16-14-40(15-17-41)28(43)8-5-13-42-22-10-11-23(42)20-45-19-22/h4-9,12,18,22-23H,3,10-11,13-17,19-20H2,1-2H3/b8-5+/t22-,23+
• InChIKey: MNPOAVWJPOGZTN-NWJPFBHXSA-N
• XLogP: 4.76
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.70
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The IUPAC name of (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one (CID 169127857) is (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The canonical SMILES for (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is CCc1c(F)ccc2cccc(-c3ncc4c(N5CCN(C(=O)/C=C/CN6[C@@H]7CC[C@H]6COC7)CC5)nc(OC)nc4c3F)c12.

What is the InChIKey of (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

The InChIKey is MNPOAVWJPOGZTN-NWJPFBHXSA-N. The full InChI is InChI=1S/C34H36F2N6O3/c1-3-24-27(35)12-9-21-6-4-7-25(29(21)24)31-30(36)32-26(18-37-31)33(39-34(38-32)44-2)41-16-14-40(15-17-41)28(43)8-5-13-42-22-10-11-23(42)20-45-19-22/h4-9,12,18,22-23H,3,10-11,13-17,19-20H2,1-2H3/b8-5+/t22-,23+.

What are the key properties of (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one?

(E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one has a molecular weight of 614.70 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-(8-ethyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-[(1S,5R)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]but-2-en-1-one is sourced from PubChem (CID 169127857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).