(4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile

C26H23F5N6OS — CID 166535312

About (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile

(4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile (PubChem CID 166535312) has the molecular formula C26H23F5N6OS and a molecular weight of 562.57 g/mol. Its IUPAC name is (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile.

Molecular Properties

• Compound Name: (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile
• PubChem CID: 166535312
• Molecular Formula: C26H23F5N6OS
• Molecular Weight: 562.57 g/mol
• Exact Mass: 562.16
• IUPAC Name: (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile
• SMILES: C=C/C(F)=c1/sc(N)c(C#N)/c1=C(/C)c1c(C(F)(F)F)cc2c(N3CC4CCC(C3)N4)nc(OC)nc2c1F
• InChI: InChI=1S/C26H23F5N6OS/c1-4-17(27)22-18(15(8-32)23(33)39-22)11(2)19-16(26(29,30)31)7-14-21(20(19)28)35-25(38-3)36-24(14)37-9-12-5-6-13(10-37)34-12/h4,7,12-13,34H,1,5-6,9-10,33H2,2-3H3/b18-11+,22-17-
• InChIKey: WVNLUJAAPKGLPY-WMRQCJFBSA-N
• XLogP: 3.73
• TPSA: 100.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.57
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

The IUPAC name of (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile (CID 166535312) is (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile.

What is the SMILES notation for (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

The canonical SMILES for (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile is C=C/C(F)=c1/sc(N)c(C#N)/c1=C(/C)c1c(C(F)(F)F)cc2c(N3CC4CCC(C3)N4)nc(OC)nc2c1F.

What is the InChIKey of (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

The InChIKey is WVNLUJAAPKGLPY-WMRQCJFBSA-N. The full InChI is InChI=1S/C26H23F5N6OS/c1-4-17(27)22-18(15(8-32)23(33)39-22)11(2)19-16(26(29,30)31)7-14-21(20(19)28)35-25(38-3)36-24(14)37-9-12-5-6-13(10-37)34-12/h4,7,12-13,34H,1,5-6,9-10,33H2,2-3H3/b18-11+,22-17-.

What are the key properties of (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile?

(4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile has a molecular weight of 562.57 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5Z)-2-amino-4-[1-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]ethylidene]-5-(1-fluoroprop-2-enylidene)thiophene-3-carbonitrile is sourced from PubChem (CID 166535312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).