2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C30H25F5N8S — CID 175998368

About 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175998368) has the molecular formula C30H25F5N8S and a molecular weight of 624.64 g/mol. Its IUPAC name is 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175998368
• Molecular Formula: C30H25F5N8S
• Molecular Weight: 624.64 g/mol
• Exact Mass: 624.18
• IUPAC Name: 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: CC1(CC#N)CN(c2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1
• InChI: InChI=1S/C30H25F5N8S/c1-29(6-7-36)12-43(13-29)28-40-24-17(27(41-28)42-10-14-2-3-15(11-42)39-14)8-19(30(33,34)35)22(23(24)32)16-4-5-20(31)25-21(16)18(9-37)26(38)44-25/h4-5,8,14-15,39H,2-3,6,10-13,38H2,1H3
• InChIKey: WXOBTWDASMMXTO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 117.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.64
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175998368) is 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is CC1(CC#N)CN(c2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)C1.

What is the InChIKey of 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

The InChIKey is WXOBTWDASMMXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F5N8S/c1-29(6-7-36)12-43(13-29)28-40-24-17(27(41-28)42-10-14-2-3-15(11-42)39-14)8-19(30(33,34)35)22(23(24)32)16-4-5-20(31)25-21(16)18(9-37)26(38)44-25/h4-5,8,14-15,39H,2-3,6,10-13,38H2,1H3.

What are the key properties of 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?

2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 624.64 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[2-[3-(cyanomethyl)-3-methylazetidin-1-yl]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175998368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).