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

C32H41FN8O — CID 163270762

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

2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 163270762) has the molecular formula C32H41FN8O and a molecular weight of 572.73 g/mol. Its IUPAC name is 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-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-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
• PubChem CID: 163270762
• Molecular Formula: C32H41FN8O
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.34
• IUPAC Name: 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-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(N(C)C)C3)nc3c2CCC(N2c4cc(F)ccc4CCC2C)C3)CC1CC#N
• InChI: InChI=1S/C32H41FN8O/c1-5-30(42)40-15-14-38(18-25(40)12-13-34)31-27-11-10-24(41-21(2)6-7-22-8-9-23(33)16-29(22)41)17-28(27)35-32(36-31)39-19-26(20-39)37(3)4/h5,8-9,16,21,24-26H,1,6-7,10-12,14-15,17-20H2,2-4H3
• InChIKey: JJGCRWPYIPYSBO-UHFFFAOYSA-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-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-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-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 163270762) is 2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-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-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-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-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-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(N(C)C)C3)nc3c2CCC(N2c4cc(F)ccc4CCC2C)C3)CC1CC#N.

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

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

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

2-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-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-[4-[2-[3-(dimethylamino)azetidin-1-yl]-7-(7-fluoro-2-methyl-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 163270762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).