2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

C35H43FN8O2 — CID 165174261

About 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 165174261) has the molecular formula C35H43FN8O2 and a molecular weight of 626.78 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 165174261
• Molecular Formula: C35H43FN8O2
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.35
• IUPAC Name: 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(O[C@H](C)CN(C)C3CN(C)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C35H43FN8O2/c1-23-9-7-10-26-11-8-12-31(32(23)26)42-14-13-29-30(22-42)38-35(46-24(2)18-41(6)28-19-40(5)20-28)39-33(29)43-15-16-44(34(45)25(3)36)27(21-43)17-37-4/h7-12,24,27-28H,3,13-22H2,1-2,5-6H3/t24-,27+/m1/s1
• InChIKey: HQTLXPKDIVEGFX-SQHAQQRYSA-N
• XLogP: 3.93
• TPSA: 72.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one (CID 165174261) is 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(O[C@H](C)CN(C)C3CN(C)C3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

The InChIKey is HQTLXPKDIVEGFX-SQHAQQRYSA-N. The full InChI is InChI=1S/C35H43FN8O2/c1-23-9-7-10-26-11-8-12-31(32(23)26)42-14-13-29-30(22-42)38-35(46-24(2)18-41(6)28-19-40(5)20-28)39-33(29)43-15-16-44(34(45)25(3)36)27(21-43)17-37-4/h7-12,24,27-28H,3,13-22H2,1-2,5-6H3/t24-,27+/m1/s1.

What are the key properties of 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 626.78 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-2-(isocyanomethyl)-4-[2-[(2R)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 165174261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).