2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile

C33H42F5N7O — CID 163637641

About 2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile (PubChem CID 163637641) has the molecular formula C33H42F5N7O and a molecular weight of 647.74 g/mol. Its IUPAC name is 2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile
• PubChem CID: 163637641
• Molecular Formula: C33H42F5N7O
• Molecular Weight: 647.74 g/mol
• Exact Mass: 647.34
• IUPAC Name: 2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile
• SMILES: C=C(F)C(C)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@H](C)[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N
• InChI: InChI=1S/C33H42F5N7O/c1-18-13-25-27(15-24(18)28-29(33(36,37)38)19(2)14-26(40)30(28)35)41-32(46-17-23-7-6-10-43(23)5)42-31(25)44-11-12-45(21(4)20(3)34)22(16-44)8-9-39/h14,18,21-24H,3,6-8,10-13,15-17,40H2,1-2,4-5H3/t18-,21?,22-,23-,24-/m0/s1
• InChIKey: IBOIORHLQRSPOD-HDZPVEPVSA-N
• XLogP: 5.79
• TPSA: 94.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.74
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile (CID 163637641) is 2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile.

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

The canonical SMILES for 2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile is C=C(F)C(C)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@H](C)[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N.

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

The InChIKey is IBOIORHLQRSPOD-HDZPVEPVSA-N. The full InChI is InChI=1S/C33H42F5N7O/c1-18-13-25-27(15-24(18)28-29(33(36,37)38)19(2)14-26(40)30(28)35)41-32(46-17-23-7-6-10-43(23)5)42-31(25)44-11-12-45(21(4)20(3)34)22(16-44)8-9-39/h14,18,21-24H,3,6-8,10-13,15-17,40H2,1-2,4-5H3/t18-,21?,22-,23-,24-/m0/s1.

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

2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile has a molecular weight of 647.74 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-4-[(6S,7S)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-1-(3-fluorobut-3-en-2-yl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 163637641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).