1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

C32H32ClF2N5O2 — CID 171412972

About 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 171412972) has the molecular formula C32H32ClF2N5O2 and a molecular weight of 592.09 g/mol. Its IUPAC name is 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
• PubChem CID: 171412972
• Molecular Formula: C32H32ClF2N5O2
• Molecular Weight: 592.09 g/mol
• Exact Mass: 591.22
• IUPAC Name: 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5cccc(Cl)c45)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C32H32ClF2N5O2/c1-19-17-39(31(41)20(2)34)13-14-40(19)30-25-15-27(35)24(23-10-4-7-21-8-5-11-26(33)29(21)23)16-28(25)36-32(37-30)42-18-22-9-6-12-38(22)3/h4-5,7-8,10-11,15-16,19,22H,2,6,9,12-14,17-18H2,1,3H3/t19-,22-/m0/s1
• InChIKey: HLXKMMGSSQWMLE-UGKGYDQZSA-N
• XLogP: 6.24
• TPSA: 61.80 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.09
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The IUPAC name of 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 171412972) is 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

What is the SMILES notation for 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The canonical SMILES for 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3cc(-c4cccc5cccc(Cl)c45)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

The InChIKey is HLXKMMGSSQWMLE-UGKGYDQZSA-N. The full InChI is InChI=1S/C32H32ClF2N5O2/c1-19-17-39(31(41)20(2)34)13-14-40(19)30-25-15-27(35)24(23-10-4-7-21-8-5-11-26(33)29(21)23)16-28(25)36-32(37-30)42-18-22-9-6-12-38(22)3/h4-5,7-8,10-11,15-16,19,22H,2,6,9,12-14,17-18H2,1,3H3/t19-,22-/m0/s1.

What are the key properties of 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?

1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 592.09 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[7-(8-chloronaphthalen-1-yl)-6-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 171412972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).