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

C33H39ClFN9O2 — CID 165173411

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

1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 165173411) has the molecular formula C33H39ClFN9O2 and a molecular weight of 648.19 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 165173411
• Molecular Formula: C33H39ClFN9O2
• Molecular Weight: 648.19 g/mol
• Exact Mass: 647.29
• IUPAC Name: 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(O[C@@H](C)CN(C)C3CN(C)C3)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H39ClFN9O2/c1-21(16-41(5)25-17-40(4)18-25)46-33-38-28-20-42(29-15-37-13-23-7-6-8-27(34)30(23)29)10-9-26(28)31(39-33)43-11-12-44(32(45)22(2)35)24(19-43)14-36-3/h6-8,13,15,21,24-25H,2,9-12,14,16-20H2,1,4-5H3/t21-,24-/m0/s1
• InChIKey: BZHBYUDRMFPWMY-URXFXBBRSA-N
• XLogP: 3.67
• TPSA: 85.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.19
LogP ≤ 5	3.67
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'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 165173411) is 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

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

The canonical SMILES for 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(O[C@@H](C)CN(C)C3CN(C)C3)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

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

The InChIKey is BZHBYUDRMFPWMY-URXFXBBRSA-N. The full InChI is InChI=1S/C33H39ClFN9O2/c1-21(16-41(5)25-17-40(4)18-25)46-33-38-28-20-42(29-15-37-13-23-7-6-8-27(34)30(23)29)10-9-26(28)31(39-33)43-11-12-44(32(45)22(2)35)24(19-43)14-36-3/h6-8,13,15,21,24-25H,2,9-12,14,16-20H2,1,4-5H3/t21-,24-/m0/s1.

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

1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 648.19 g/mol, XLogP of 3.67, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[methyl-(1-methylazetidin-3-yl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 165173411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).