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

C33H37FN6O3 — CID 165173833

About 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 165173833) has the molecular formula C33H37FN6O3 and a molecular weight of 584.70 g/mol. Its IUPAC name is 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 165173833
• Molecular Formula: C33H37FN6O3
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.29
• IUPAC Name: 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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)COC3CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H37FN6O3/c1-21-7-5-8-24-9-6-10-29(30(21)24)38-14-13-27-28(19-38)36-33(43-22(2)20-42-26-11-12-26)37-31(27)39-15-16-40(32(41)23(3)34)25(18-39)17-35-4/h5-10,22,25-26H,3,11-20H2,1-2H3/t22-,25-/m0/s1
• InChIKey: YOEZYKPOQLUQCY-DHLKQENFSA-N
• XLogP: 4.87
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 165173833) is 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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)COC3CC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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 YOEZYKPOQLUQCY-DHLKQENFSA-N. The full InChI is InChI=1S/C33H37FN6O3/c1-21-7-5-8-24-9-6-10-29(30(21)24)38-14-13-27-28(19-38)36-33(43-22(2)20-42-26-11-12-26)37-31(27)39-15-16-40(32(41)23(3)34)25(18-39)17-35-4/h5-10,22,25-26H,3,11-20H2,1-2H3/t22-,25-/m0/s1.

What are the key properties of 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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 584.70 g/mol, XLogP of 4.87, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[2-[(2S)-1-cyclopropyloxypropan-2-yl]oxy-7-(8-methylnaphthalen-1-yl)-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 165173833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).