2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C27H29F5N6O2 — CID 146389544

About 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 146389544) has the molecular formula C27H29F5N6O2 and a molecular weight of 564.56 g/mol. Its IUPAC name is 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• PubChem CID: 146389544
• Molecular Formula: C27H29F5N6O2
• Molecular Weight: 564.56 g/mol
• Exact Mass: 564.23
• IUPAC Name: 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2C[C@@H](C)C(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1CC#N
• InChI: InChI=1S/C27H29F5N6O2/c1-13-9-18-20(11-17(13)21-22(27(30,31)32)14(2)10-19(34)23(21)29)35-26(40-4)36-24(18)37-7-8-38(25(39)15(3)28)16(12-37)5-6-33/h10,13,16-17H,3,5,7-9,11-12,34H2,1-2,4H3/t13-,16?,17?/m1/s1
• InChIKey: GNSMHLMBVWAUBQ-NVPAJSRCSA-N
• XLogP: 4.47
• TPSA: 108.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.56
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 146389544) is 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2C[C@@H](C)C(c2c(F)c(N)cc(C)c2C(F)(F)F)C3)CC1CC#N.

What is the InChIKey of 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

The InChIKey is GNSMHLMBVWAUBQ-NVPAJSRCSA-N. The full InChI is InChI=1S/C27H29F5N6O2/c1-13-9-18-20(11-17(13)21-22(27(30,31)32)14(2)10-19(34)23(21)29)35-26(40-4)36-24(18)37-7-8-38(25(39)15(3)28)16(12-37)5-6-33/h10,13,16-17H,3,5,7-9,11-12,34H2,1-2,4H3/t13-,16?,17?/m1/s1.

What are the key properties of 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?

2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 564.56 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-methoxy-6-methyl-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 146389544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).