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

C32H37F4N7OS — CID 167467198

About 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane

5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane (PubChem CID 167467198) has the molecular formula C32H37F4N7OS and a molecular weight of 643.76 g/mol. Its IUPAC name is 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane.

Molecular Properties

• Compound Name: 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane
• PubChem CID: 167467198
• Molecular Formula: C32H37F4N7OS
• Molecular Weight: 643.76 g/mol
• Exact Mass: 643.27
• IUPAC Name: 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane
• SMILES: CC.CC1CN(C)C1.COc1nc(N2CC3CCC(C2)N3)c2cc(C(F)(F)F)c(-c3csc4ccc(N)c(C#N)c34)c(F)c2n1
• InChI: InChI=1S/C25H20F4N6OS.C5H11N.C2H6/c1-36-24-33-22-13(23(34-24)35-8-11-2-3-12(9-35)32-11)6-16(25(27,28)29)20(21(22)26)15-10-37-18-5-4-17(31)14(7-30)19(15)18;1-5-3-6(2)4-5;1-2/h4-6,10-12,32H,2-3,8-9,31H2,1H3;5H,3-4H2,1-2H3;1-2H3
• InChIKey: GIBLARWTUQYSHD-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 103.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.76
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane?

The IUPAC name of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane (CID 167467198) is 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane.

What is the SMILES notation for 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane?

The canonical SMILES for 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane is CC.CC1CN(C)C1.COc1nc(N2CC3CCC(C2)N3)c2cc(C(F)(F)F)c(-c3csc4ccc(N)c(C#N)c34)c(F)c2n1.

What is the InChIKey of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane?

The InChIKey is GIBLARWTUQYSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F4N6OS.C5H11N.C2H6/c1-36-24-33-22-13(23(34-24)35-8-11-2-3-12(9-35)32-11)6-16(25(27,28)29)20(21(22)26)15-10-37-18-5-4-17(31)14(7-30)19(15)18;1-5-3-6(2)4-5;1-2/h4-6,10-12,32H,2-3,8-9,31H2,1H3;5H,3-4H2,1-2H3;1-2H3.

What are the key properties of 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane?

5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane has a molecular weight of 643.76 g/mol, XLogP of 6.67, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-4-carbonitrile;1,3-dimethylazetidine;ethane is sourced from PubChem (CID 167467198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).