6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile

C32H33F6N7O — CID 176883313

About 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile

6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile (PubChem CID 176883313) has the molecular formula C32H33F6N7O and a molecular weight of 645.65 g/mol. Its IUPAC name is 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile
• PubChem CID: 176883313
• Molecular Formula: C32H33F6N7O
• Molecular Weight: 645.65 g/mol
• Exact Mass: 645.27
• IUPAC Name: 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile
• SMILES: Cc1cc(N)c(C#N)c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@]4(C)CN(C)CC/C4=C\F)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C32H33F6N7O/c1-16-8-23(40)21(11-39)24(26(16)32(36,37)38)25-22(34)9-20-28(27(25)35)42-30(43-29(20)45-12-18-4-5-19(13-45)41-18)46-15-31(2)14-44(3)7-6-17(31)10-33/h8-10,18-19,41H,4-7,12-15,40H2,1-3H3/b17-10+/t18-,19+,31-/m0/s1
• InChIKey: OJAYPALHLHFXDR-RMYBHXRPSA-N
• XLogP: 5.87
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.65
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
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 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The IUPAC name of 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile (CID 176883313) is 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The canonical SMILES for 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile is Cc1cc(N)c(C#N)c(-c2c(F)cc3c(N4C[C@H]5CC[C@@H](C4)N5)nc(OC[C@]4(C)CN(C)CC/C4=C\F)nc3c2F)c1C(F)(F)F.

What is the InChIKey of 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The InChIKey is OJAYPALHLHFXDR-RMYBHXRPSA-N. The full InChI is InChI=1S/C32H33F6N7O/c1-16-8-23(40)21(11-39)24(26(16)32(36,37)38)25-22(34)9-20-28(27(25)35)42-30(43-29(20)45-12-18-4-5-19(13-45)41-18)46-15-31(2)14-44(3)7-6-17(31)10-33/h8-10,18-19,41H,4-7,12-15,40H2,1-3H3/b17-10+/t18-,19+,31-/m0/s1.

What are the key properties of 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 645.65 g/mol, XLogP of 5.87, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-6,8-difluoro-2-[[(3S,4E)-4-(fluoromethylidene)-1,3-dimethylpiperidin-3-yl]methoxy]quinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 176883313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).