2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C29H25F5N6O2S — CID 170768865

IUPAC2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CC(C5)N6)nc(OCC5CCOCC5)nc4c3F)c12
InChIInChI=1S/C29H25F5N6O2S/c30-20-2-1-16(21-18(9-35)26(36)43-25(20)21)22-19(29(32,33)34)8-17-24(23(22)31)38-28(42-12-13-3-5-41-6-4-13)39-27(17)40-10-14-7-15(11-40)37-14/h1-2,8,13-15,37H,3-7,10-12,36H2
InChIKeyGFKZJDSICZKHDT-UHFFFAOYSA-N
MW616.62 g/mol
LogP5.62
Rot. Bonds5

About 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768865) has the molecular formula C29H25F5N6O2S and a molecular weight of 616.62 g/mol. Its IUPAC name is 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID170768865
Molecular FormulaC29H25F5N6O2S
Molecular Weight616.62 g/mol
Exact Mass616.17
IUPAC Name2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESN#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CC(C5)N6)nc(OCC5CCOCC5)nc4c3F)c12
InChIInChI=1S/C29H25F5N6O2S/c30-20-2-1-16(21-18(9-35)26(36)43-25(20)21)22-19(29(32,33)34)8-17-24(23(22)31)38-28(42-12-13-3-5-41-6-4-13)39-27(17)40-10-14-7-15(11-40)37-14/h1-2,8,13-15,37H,3-7,10-12,36H2
InChIKeyGFKZJDSICZKHDT-UHFFFAOYSA-N
XLogP5.62
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.62
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768858
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[1-(morpholin-4-ylmethyl)cyclopropyl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 164903872
3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]oxetane-3-carbonitrile
CID 176824928
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166536302
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
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(hydroxymethyl)oxetan-3-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 176824942
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S,3R)-1-iodo-3-methylazetidin-2-yl]methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 166535445
2-amino-7-fluoro-4-[8-fluoro-4-(methylamino)-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;piperidine
CID 170768949
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[(3R)-1-methyl-5-oxopyrrolidin-3-yl]methoxy]-6,8-bis(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170768887
2-amino-4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane
CID 170768873
methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-(trifluoromethyl)quinazolin-2-yl]oxymethyl]-3-methylazetidine-1-carboxylate
CID 175998407
2-amino-4-[2-[[1-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoroquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 171073340

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768865) is 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is N#Cc1c(N)sc2c(F)ccc(-c3c(C(F)(F)F)cc4c(N5CC6CC(C5)N6)nc(OCC5CCOCC5)nc4c3F)c12.
What is the InChIKey of 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is GFKZJDSICZKHDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F5N6O2S/c30-20-2-1-16(21-18(9-35)26(36)43-25(20)21)22-19(29(32,33)34)8-17-24(23(22)31)38-28(42-12-13-3-5-41-6-4-13)39-27(17)40-10-14-7-15(11-40)37-14/h1-2,8,13-15,37H,3-7,10-12,36H2.
What are the key properties of 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 616.62 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-8-fluoro-2-(oxan-4-ylmethoxy)-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).