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

C29H23F7N6O2S — CID 170768895

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

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768895) has the molecular formula C29H23F7N6O2S and a molecular weight of 652.60 g/mol. Its IUPAC name is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(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)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• PubChem CID: 170768895
• Molecular Formula: C29H23F7N6O2S
• Molecular Weight: 652.60 g/mol
• Exact Mass: 652.15
• IUPAC Name: 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
• SMILES: N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC5CC(O)C5)nc4c3C(F)(F)F)c12
• InChI: InChI=1S/C29H23F7N6O2S/c30-19-4-3-15(20-17(8-37)25(38)45-24(19)20)21-18(28(31,32)33)7-16-23(22(21)29(34,35)36)40-27(44-14-5-13(43)6-14)41-26(16)42-9-11-1-2-12(10-42)39-11/h3-4,7,11-14,39,43H,1-2,5-6,9-10,38H2
• InChIKey: WAJFQVDFTUONJU-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 120.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.60
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(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)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768895) is 2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(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)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(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)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CCC(C5)N6)nc(OC5CC(O)C5)nc4c3C(F)(F)F)c12.

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

The InChIKey is WAJFQVDFTUONJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F7N6O2S/c30-19-4-3-15(20-17(8-37)25(38)45-24(19)20)21-18(28(31,32)33)7-16-23(22(21)29(34,35)36)40-27(44-14-5-13(43)6-14)41-26(16)42-9-11-1-2-12(10-42)39-11/h3-4,7,11-14,39,43H,1-2,5-6,9-10,38H2.

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

2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 652.60 g/mol, XLogP of 5.98, 4 rotatable bonds, 3 hydrogen bond donors, and 9 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)-2-(3-hydroxycyclobutyl)oxy-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).