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

C33H38ClFN8O2 — CID 165174016

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

(E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 165174016) has the molecular formula C33H38ClFN8O2 and a molecular weight of 633.17 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
• PubChem CID: 165174016
• Molecular Formula: C33H38ClFN8O2
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.28
• IUPAC Name: (E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(O[C@@H](C)CN(C)C3CC3)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CF
• InChI: InChI=1S/C33H38ClFN8O2/c1-22(19-40(3)24-9-10-24)45-33-38-28-21-41(29-18-37-16-23-6-4-7-27(34)31(23)29)13-11-26(28)32(39-33)42-14-15-43(25(20-42)17-36-2)30(44)8-5-12-35/h4-8,16,18,22,24-25H,9-15,17,19-21H2,1,3H3/b8-5+/t22-,25-/m0/s1
• InChIKey: VXUINONZBFZNEQ-OZJGORIHSA-N
• XLogP: 4.56
• TPSA: 82.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	4.56
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 (E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one?

The IUPAC name of (E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 165174016) is (E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one.

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

The canonical SMILES for (E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(O[C@@H](C)CN(C)C3CC3)nc3c2CCN(c2cncc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CF.

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

The InChIKey is VXUINONZBFZNEQ-OZJGORIHSA-N. The full InChI is InChI=1S/C33H38ClFN8O2/c1-22(19-40(3)24-9-10-24)45-33-38-28-21-41(29-18-37-16-23-6-4-7-27(34)31(23)29)13-11-26(28)32(39-33)42-14-15-43(25(20-42)17-36-2)30(44)8-5-12-35/h4-8,16,18,22,24-25H,9-15,17,19-21H2,1,3H3/b8-5+/t22-,25-/m0/s1.

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

(E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one has a molecular weight of 633.17 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2R)-4-[7-(5-chloroisoquinolin-4-yl)-2-[(2S)-1-[cyclopropyl(methyl)amino]propan-2-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one is sourced from PubChem (CID 165174016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).