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

C34H41FN8O2 — CID 165173290

About (E)-1-[(2R)-4-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one (PubChem CID 165173290) has the molecular formula C34H41FN8O2 and a molecular weight of 612.75 g/mol. Its IUPAC name is (E)-1-[(2R)-4-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one
• PubChem CID: 165173290
• Molecular Formula: C34H41FN8O2
• Molecular Weight: 612.75 g/mol
• Exact Mass: 612.33
• IUPAC Name: (E)-1-[(2R)-4-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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(OC[C@@H](C)N(C)C3CC3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF
• InChI: InChI=1S/C34H41FN8O2/c1-23-7-5-8-25-17-37-19-30(32(23)25)41-14-12-28-29(21-41)38-34(45-22-24(2)40(4)26-10-11-26)39-33(28)42-15-16-43(27(20-42)18-36-3)31(44)9-6-13-35/h5-9,17,19,24,26-27H,10-16,18,20-22H2,1-2,4H3/b9-6+/t24-,27+/m1/s1
• InChIKey: JAHSVLDWWNCOMT-CZKKXMANSA-N
• XLogP: 4.22
• 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	612.75
LogP ≤ 5	4.22
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-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one (CID 165173290) is (E)-1-[(2R)-4-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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(OC[C@@H](C)N(C)C3CC3)nc3c2CCN(c2cncc4cccc(C)c24)C3)CCN1C(=O)/C=C/CF.

What is the InChIKey of (E)-1-[(2R)-4-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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 JAHSVLDWWNCOMT-CZKKXMANSA-N. The full InChI is InChI=1S/C34H41FN8O2/c1-23-7-5-8-25-17-37-19-30(32(23)25)41-14-12-28-29(21-41)38-34(45-22-24(2)40(4)26-10-11-26)39-33(28)42-15-16-43(27(20-42)18-36-3)31(44)9-6-13-35/h5-9,17,19,24,26-27H,10-16,18,20-22H2,1-2,4H3/b9-6+/t24-,27+/m1/s1.

What are the key properties of (E)-1-[(2R)-4-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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 612.75 g/mol, XLogP of 4.22, 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-[2-[(2R)-2-[cyclopropyl(methyl)amino]propoxy]-7-(5-methylisoquinolin-4-yl)-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 165173290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).