(E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one

C41H36F3N9O2 — CID 177120544

About (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one

(E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (PubChem CID 177120544) has the molecular formula C41H36F3N9O2 and a molecular weight of 743.79 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• PubChem CID: 177120544
• Molecular Formula: C41H36F3N9O2
• Molecular Weight: 743.79 g/mol
• Exact Mass: 743.29
• IUPAC Name: (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5ccc(F)c(C#C)c45)ncc23)CCN1C(=O)/C=C/c1ccnc(C)n1
• InChI: InChI=1S/C41H36F3N9O2/c1-4-30-33(43)11-9-26-7-5-8-31(35(26)30)37-36(44)38-32(21-47-37)39(50-40(49-38)55-24-41-14-6-16-52(41)22-27(42)19-41)51-17-18-53(29(23-51)20-45-3)34(54)12-10-28-13-15-46-25(2)48-28/h1,5,7-13,15,21,27,29H,6,14,16-20,22-24H2,2H3/b12-10+/t27-,29+,41+/m1/s1
• InChIKey: IGUODDGDHUTENX-BQONQBPDSA-N
• XLogP: 5.81
• TPSA: 104.83 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.79
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The IUPAC name of (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one (CID 177120544) is (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cccc5ccc(F)c(C#C)c45)ncc23)CCN1C(=O)/C=C/c1ccnc(C)n1.

What is the InChIKey of (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

The InChIKey is IGUODDGDHUTENX-BQONQBPDSA-N. The full InChI is InChI=1S/C41H36F3N9O2/c1-4-30-33(43)11-9-26-7-5-8-31(35(26)30)37-36(44)38-32(21-47-37)39(50-40(49-38)55-24-41-14-6-16-52(41)22-27(42)19-41)51-17-18-53(29(23-51)20-45-3)34(54)12-10-28-13-15-46-25(2)48-28/h1,5,7-13,15,21,27,29H,6,14,16-20,22-24H2,2H3/b12-10+/t27-,29+,41+/m1/s1.

What are the key properties of (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one?

(E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one has a molecular weight of 743.79 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R)-4-[7-(8-ethynyl-7-fluoronaphthalen-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]-2-(isocyanomethyl)piperazin-1-yl]-3-(2-methylpyrimidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 177120544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).