1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C32H33ClF2N6O2S — CID 171412778

About 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171412778) has the molecular formula C32H33ClF2N6O2S and a molecular weight of 639.17 g/mol. Its IUPAC name is 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171412778
• Molecular Formula: C32H33ClF2N6O2S
• Molecular Weight: 639.17 g/mol
• Exact Mass: 638.20
• IUPAC Name: 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4SCCC5)c(Cl)cc23)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C32H33ClF2N6O2S/c1-19(34)31(42)41-13-12-40(17-22(41)16-36-2)30-24-15-25(33)26(23-10-4-7-20-8-6-14-44-29(20)23)27(35)28(24)37-32(38-30)43-18-21-9-5-11-39(21)3/h4,7,10,15,21-22H,1,5-6,8-9,11-14,16-18H2,3H3/t21-,22-/m0/s1
• InChIKey: MGMAWNWFOHPPQH-VXKWHMMOSA-N
• XLogP: 6.02
• TPSA: 66.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.17
LogP ≤ 5	6.02
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-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171412778) is 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c(F)c(-c4cccc5c4SCCC5)c(Cl)cc23)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is MGMAWNWFOHPPQH-VXKWHMMOSA-N. The full InChI is InChI=1S/C32H33ClF2N6O2S/c1-19(34)31(42)41-13-12-40(17-22(41)16-36-2)30-24-15-25(33)26(23-10-4-7-20-8-6-14-44-29(20)23)27(35)28(24)37-32(38-30)43-18-21-9-5-11-39(21)3/h4,7,10,15,21-22H,1,5-6,8-9,11-14,16-18H2,3H3/t21-,22-/m0/s1.

What are the key properties of 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 639.17 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[6-chloro-7-(3,4-dihydro-2H-thiochromen-8-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171412778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).