6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile

C33H36F5N7O — CID 176883417

About 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile

6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile (PubChem CID 176883417) has the molecular formula C33H36F5N7O and a molecular weight of 641.69 g/mol. Its IUPAC name is 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-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]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile
• PubChem CID: 176883417
• Molecular Formula: C33H36F5N7O
• Molecular Weight: 641.69 g/mol
• Exact Mass: 641.29
• IUPAC Name: 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-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)CCC45CC5)nc3c2F)c1C(F)(F)F
• InChI: InChI=1S/C33H36F5N7O/c1-17-10-23(40)21(12-39)24(26(17)33(36,37)38)25-22(34)11-20-28(27(25)35)42-30(43-29(20)45-13-18-4-5-19(14-45)41-18)46-16-31(2)15-44(3)9-8-32(31)6-7-32/h10-11,18-19,41H,4-9,13-16,40H2,1-3H3/t18-,19+,31-/m0/s1
• InChIKey: GKUKZRKNWUTMKI-SKCLWPTLSA-N
• XLogP: 5.80
• 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	641.69
LogP ≤ 5	5.80
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]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-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]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile (CID 176883417) is 6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-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]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-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]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-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)CCC45CC5)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]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

The InChIKey is GKUKZRKNWUTMKI-SKCLWPTLSA-N. The full InChI is InChI=1S/C33H36F5N7O/c1-17-10-23(40)21(12-39)24(26(17)33(36,37)38)25-22(34)11-20-28(27(25)35)42-30(43-29(20)45-13-18-4-5-19(14-45)41-18)46-16-31(2)15-44(3)9-8-32(31)6-7-32/h10-11,18-19,41H,4-9,13-16,40H2,1-3H3/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]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile?

6-amino-2-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile has a molecular weight of 641.69 g/mol, XLogP of 5.80, 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]-2-[[(8S)-6,8-dimethyl-6-azaspiro[2.5]octan-8-yl]methoxy]-6,8-difluoroquinazolin-7-yl]-4-methyl-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 176883417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).