1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C34H38ClFN6O3 — CID 167317534

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 167317534) has the molecular formula C34H38ClFN6O3 and a molecular weight of 633.17 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 167317534
• Molecular Formula: C34H38ClFN6O3
• Molecular Weight: 633.17 g/mol
• Exact Mass: 632.27
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC(C)(C)[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H38ClFN6O3/c1-21(36)32(43)42-16-15-41(19-23(42)18-37-4)31-25-20-44-28(24-11-6-9-22-10-7-12-26(35)30(22)24)17-27(25)38-33(39-31)45-34(2,3)29-13-8-14-40(29)5/h6-7,9-12,23,28-29H,1,8,13-20H2,2-3,5H3/t23-,28?,29-/m0/s1
• InChIKey: XYBHSKSGVOZJJL-INKCINFWSA-N
• XLogP: 5.77
• TPSA: 75.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.17
LogP ≤ 5	5.77
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-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 167317534) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-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-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC(C)(C)[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is XYBHSKSGVOZJJL-INKCINFWSA-N. The full InChI is InChI=1S/C34H38ClFN6O3/c1-21(36)32(43)42-16-15-41(19-23(42)18-37-4)31-25-20-44-28(24-11-6-9-22-10-7-12-26(35)30(22)24)17-27(25)38-33(39-31)45-34(2,3)29-13-8-14-40(29)5/h6-7,9-12,23,28-29H,1,8,13-20H2,2-3,5H3/t23-,28?,29-/m0/s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 633.17 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-[(2S)-1-methylpyrrolidin-2-yl]propan-2-yloxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 167317534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).