2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

C33H36F2N6O2 — CID 171413116

About 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 171413116) has the molecular formula C33H36F2N6O2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• PubChem CID: 171413116
• Molecular Formula: C33H36F2N6O2
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.29
• IUPAC Name: 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4C(C)CC5)ccc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C33H36F2N6O2/c1-20-10-11-22-7-5-9-25(28(20)22)26-12-13-27-30(29(26)35)37-33(43-19-23-8-6-14-39(23)4)38-31(27)40-15-16-41(32(42)21(2)34)24(18-40)17-36-3/h5,7,9,12-13,20,23-24H,2,6,8,10-11,14-19H2,1,4H3/t20?,23-,24-/m0/s1
• InChIKey: MUBKECCCJWICME-BMTNDILFSA-N
• XLogP: 5.38
• TPSA: 66.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one (CID 171413116) is 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4C(C)CC5)ccc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

The InChIKey is MUBKECCCJWICME-BMTNDILFSA-N. The full InChI is InChI=1S/C33H36F2N6O2/c1-20-10-11-22-7-5-9-25(28(20)22)26-12-13-27-30(29(26)35)37-33(43-19-23-8-6-14-39(23)4)38-31(27)40-15-16-41(32(42)21(2)34)24(18-40)17-36-3/h5,7,9,12-13,20,23-24H,2,6,8,10-11,14-19H2,1,4H3/t20?,23-,24-/m0/s1.

What are the key properties of 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one?

2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 586.69 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-1-[(2R)-4-[8-fluoro-7-(3-methyl-2,3-dihydro-1H-inden-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171413116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).