2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C29H25F5N6O2S — CID 170768858

About 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768858) has the molecular formula C29H25F5N6O2S and a molecular weight of 616.62 g/mol. Its IUPAC name is 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768858
• Molecular Formula: C29H25F5N6O2S
• Molecular Weight: 616.62 g/mol
• Exact Mass: 616.17
• IUPAC Name: 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5C[C@@H]6C[C@H]5CN6)nc(OCC5CCOCC5)nc4c3F)c12
• InChI: InChI=1S/C29H25F5N6O2S/c30-20-2-1-16(21-18(9-35)26(36)43-25(20)21)22-19(29(32,33)34)8-17-24(23(22)31)38-28(42-12-13-3-5-41-6-4-13)39-27(17)40-11-14-7-15(40)10-37-14/h1-2,8,13-15,37H,3-7,10-12,36H2/t14-,15-/m0/s1
• InChIKey: HZFADDKHFMRJOF-GJZGRUSLSA-N
• XLogP: 5.62
• TPSA: 109.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768858) is 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5C[C@@H]6C[C@H]5CN6)nc(OCC5CCOCC5)nc4c3F)c12.

What is the InChIKey of 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is HZFADDKHFMRJOF-GJZGRUSLSA-N. The full InChI is InChI=1S/C29H25F5N6O2S/c30-20-2-1-16(21-18(9-35)26(36)43-25(20)21)22-19(29(32,33)34)8-17-24(23(22)31)38-28(42-12-13-3-5-41-6-4-13)39-27(17)40-11-14-7-15(40)10-37-14/h1-2,8,13-15,37H,3-7,10-12,36H2/t14-,15-/m0/s1.

What are the key properties of 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 616.62 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).