2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane

C30H31F5N6O2S — CID 170767035

IUPAC2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane
SMILESCCN(CCO)c1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.CN1CCC2(CC2)C1
InChIInChI=1S/C23H18F5N5O2S.C7H13N/c1-3-33(6-7-34)21-11-8-13(23(26,27)28)16(17(25)18(11)31-22(32-21)35-2)10-4-5-14(24)19-15(10)12(9-29)20(30)36-19;1-8-5-4-7(6-8)2-3-7/h4-5,8,34H,3,6-7,30H2,1-2H3;2-6H2,1H3
InChIKeyJFUVBTSEPHXTBT-UHFFFAOYSA-N
MW634.68 g/mol
LogP6.19
Rot. Bonds6

About 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane

2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane (PubChem CID 170767035) has the molecular formula C30H31F5N6O2S and a molecular weight of 634.68 g/mol. Its IUPAC name is 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane.

Molecular Properties

Compound Name2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane
PubChem CID170767035
Molecular FormulaC30H31F5N6O2S
Molecular Weight634.68 g/mol
Exact Mass634.21
IUPAC Name2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane
SMILESCCN(CCO)c1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.CN1CCC2(CC2)C1
InChIInChI=1S/C23H18F5N5O2S.C7H13N/c1-3-33(6-7-34)21-11-8-13(23(26,27)28)16(17(25)18(11)31-22(32-21)35-2)10-4-5-14(24)19-15(10)12(9-29)20(30)36-19;1-8-5-4-7(6-8)2-3-7/h4-5,8,34H,3,6-7,30H2,1-2H3;2-6H2,1H3
InChIKeyJFUVBTSEPHXTBT-UHFFFAOYSA-N
XLogP6.19
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.68
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170766781
2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766878
2-amino-4-[4-(azetidin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767685
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl-(1-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766648
2-amino-4-[4-[[1-(2,2-difluoropropanoyl)-2-methylpyrrolidin-3-yl]-methylamino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767225
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766544
2-amino-4-[4-(5-azaspiro[2.3]hexan-5-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768566
2-amino-4-[4-[cyclopropyl(2-hydroxyethyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767383
2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 3-[[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-ethylamino]pyrrolidine-1-carboxylate
CID 170768584
tert-butyl 3-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167239420
2-amino-7-fluoro-4-[8-fluoro-4-[[1-(2-hydroxyacetyl)pyrrolidin-3-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170766488
2-amino-4-[4-[ethyl-(3-hydroxycyclobutyl)amino]-8-fluoro-2-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170766498

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane?
The IUPAC name of 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane (CID 170767035) is 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane.
What is the SMILES notation for 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane?
The canonical SMILES for 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane is CCN(CCO)c1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.CN1CCC2(CC2)C1.
What is the InChIKey of 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane?
The InChIKey is JFUVBTSEPHXTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F5N5O2S.C7H13N/c1-3-33(6-7-34)21-11-8-13(23(26,27)28)16(17(25)18(11)31-22(32-21)35-2)10-4-5-14(24)19-15(10)12(9-29)20(30)36-19;1-8-5-4-7(6-8)2-3-7/h4-5,8,34H,3,6-7,30H2,1-2H3;2-6H2,1H3.
What are the key properties of 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane?
2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane has a molecular weight of 634.68 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane is sourced from PubChem (CID 170767035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).