2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H42FN7O2 — CID 155726780

About 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155726780) has the molecular formula C32H42FN7O2 and a molecular weight of 575.73 g/mol. Its IUPAC name is 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 155726780
• Molecular Formula: C32H42FN7O2
• Molecular Weight: 575.73 g/mol
• Exact Mass: 575.34
• IUPAC Name: 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C[C@@H]3Cc4ccc(F)cc4N(C)C3)c2CC)CC1CC#N
• InChI: InChI=1S/C32H42FN7O2/c1-5-27-28(17-22-16-23-9-10-24(33)18-29(23)38(4)19-22)35-32(42-21-26-8-7-13-37(26)3)36-31(27)39-14-15-40(30(41)6-2)25(20-39)11-12-34/h6,9-10,18,22,25-26H,2,5,7-8,11,13-17,19-21H2,1,3-4H3/t22-,25?,26?/m0/s1
• InChIKey: WGKLSFGTBRBVKU-OIEGUCRUSA-N
• XLogP: 3.62
• TPSA: 88.83 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.73
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155726780) is 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc(C[C@@H]3Cc4ccc(F)cc4N(C)C3)c2CC)CC1CC#N.

What is the InChIKey of 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is WGKLSFGTBRBVKU-OIEGUCRUSA-N. The full InChI is InChI=1S/C32H42FN7O2/c1-5-27-28(17-22-16-23-9-10-24(33)18-29(23)38(4)19-22)35-32(42-21-26-8-7-13-37(26)3)36-31(27)39-14-15-40(30(41)6-2)25(20-39)11-12-34/h6,9-10,18,22,25-26H,2,5,7-8,11,13-17,19-21H2,1,3-4H3/t22-,25?,26?/m0/s1.

What are the key properties of 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 575.73 g/mol, XLogP of 3.62, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[5-ethyl-6-[[(3S)-7-fluoro-1-methyl-3,4-dihydro-2H-quinolin-3-yl]methyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155726780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).