2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H41FN8O — CID 163270394

About 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270394) has the molecular formula C32H41FN8O and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270394
• Molecular Formula: C32H41FN8O
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.34
• IUPAC Name: 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• SMILES: C=CC(=O)N1CCN(c2nc(N3CC(C)(N(C)C)C3)nc3c2CC[C@@H](N2CCCc4ccc(F)cc42)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C32H41FN8O/c1-5-29(42)41-16-15-38(19-25(41)12-13-34)30-26-11-10-24(40-14-6-7-22-8-9-23(33)17-28(22)40)18-27(26)35-31(36-30)39-20-32(2,21-39)37(3)4/h5,8-9,17,24-25H,1,6-7,10-12,14-16,18-21H2,2-4H3/t24-,25+/m1/s1
• InChIKey: CUAXBPOYXDVHNM-RPBOFIJWSA-N
• XLogP: 3.18
• TPSA: 82.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	3.18
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-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The IUPAC name of 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270394) is 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(N3CC(C)(N(C)C)C3)nc3c2CC[C@@H](N2CCCc4ccc(F)cc42)C3)C[C@@H]1CC#N.

What is the InChIKey of 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

The InChIKey is CUAXBPOYXDVHNM-RPBOFIJWSA-N. The full InChI is InChI=1S/C32H41FN8O/c1-5-29(42)41-16-15-38(19-25(41)12-13-34)30-26-11-10-24(40-14-6-7-22-8-9-23(33)17-28(22)40)18-27(26)35-31(36-30)39-20-32(2,21-39)37(3)4/h5,8-9,17,24-25H,1,6-7,10-12,14-16,18-21H2,2-4H3/t24-,25+/m1/s1.

What are the key properties of 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?

2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 572.73 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(7R)-2-[3-(dimethylamino)-3-methylazetidin-1-yl]-7-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 163270394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).