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

C29H25F5N6O3S — CID 175998361

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

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 175998361) has the molecular formula C29H25F5N6O3S and a molecular weight of 632.62 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 175998361
• Molecular Formula: C29H25F5N6O3S
• Molecular Weight: 632.62 g/mol
• Exact Mass: 632.16
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: COC1(COc2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)COC1
• InChI: InChI=1S/C29H25F5N6O3S/c1-41-28(10-42-11-28)12-43-27-38-23-16(26(39-27)40-8-13-2-3-14(9-40)37-13)6-18(29(32,33)34)21(22(23)31)15-4-5-19(30)24-20(15)17(7-35)25(36)44-24/h4-6,13-14,37H,2-3,8-12,36H2,1H3
• InChIKey: HBXPNNXADJUEKH-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 118.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.62
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 175998361) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is COC1(COc2nc(N3CC4CCC(C3)N4)c3cc(C(F)(F)F)c(-c4ccc(F)c5sc(N)c(C#N)c45)c(F)c3n2)COC1.

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

The InChIKey is HBXPNNXADJUEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N6O3S/c1-41-28(10-42-11-28)12-43-27-38-23-16(26(39-27)40-8-13-2-3-14(9-40)37-13)6-18(29(32,33)34)21(22(23)31)15-4-5-19(30)24-20(15)17(7-35)25(36)44-24/h4-6,13-14,37H,2-3,8-12,36H2,1H3.

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

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 632.62 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[(3-methoxyoxetan-3-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 175998361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).