2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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

C32H32F6N6O2S — CID 170767809

IUPAC2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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
SMILESCOc1nc(N2CCO[C@H](C)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C25H20F5N5O2S.C7H12FN/c1-10-11(2)37-7-6-35(10)23-13-8-15(25(28,29)30)18(19(27)20(13)33-24(34-23)36-3)12-4-5-16(26)21-17(12)14(9-31)22(32)38-21;8-6-4-7-2-1-3-9(7)5-6/h4-5,8,10-11H,6-7,32H2,1-3H3;6-7H,1-5H2/t10?,11-;/m1./s1
InChIKeyVIWBNWLJJKELAL-PSDUUTOMSA-N
MW678.70 g/mol
LogP7.08
Rot. Bonds3

About 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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

2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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 (PubChem CID 170767809) has the molecular formula C32H32F6N6O2S and a molecular weight of 678.70 g/mol. Its IUPAC name is 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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.

Molecular Properties

Compound Name2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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
PubChem CID170767809
Molecular FormulaC32H32F6N6O2S
Molecular Weight678.70 g/mol
Exact Mass678.22
IUPAC Name2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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
SMILESCOc1nc(N2CCO[C@H](C)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C25H20F5N5O2S.C7H12FN/c1-10-11(2)37-7-6-35(10)23-13-8-15(25(28,29)30)18(19(27)20(13)33-24(34-23)36-3)12-4-5-16(26)21-17(12)14(9-31)22(32)38-21;8-6-4-7-2-1-3-9(7)5-6/h4-5,8,10-11H,6-7,32H2,1-3H3;6-7H,1-5H2/t10?,11-;/m1./s1
InChIKeyVIWBNWLJJKELAL-PSDUUTOMSA-N
XLogP7.08
TPSA100.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.70
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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 with MolForge

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Related Compounds

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-thiomorpholin-4-yl-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767493
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-7-fluoro-4-[8-fluoro-4-(6-hydroxy-1,4-oxazepan-4-yl)-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767495
4-[4-(4-acetylpiperazin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-2-amino-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768205
N-[1-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]pyrrolidin-3-yl]-N-methylacetamide;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767283
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl(1,3-oxazol-2-ylmethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768512
2-amino-4-[6-chloro-4-(5-cyclopropyl-1,4-oxazepan-4-yl)-8-fluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170967503
2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl(1,2-oxazol-3-ylmethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170768255
2-amino-4-[6-chloro-8-fluoro-2-methoxy-4-(3-oxa-9-azabicyclo[3.3.1]nonan-9-yl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 164878384
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
2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767482
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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?
The IUPAC name of 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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 170767809) is 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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.
What is the SMILES notation for 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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?
The canonical SMILES for 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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 is COc1nc(N2CCO[C@H](C)C2C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1.
What is the InChIKey of 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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?
The InChIKey is VIWBNWLJJKELAL-PSDUUTOMSA-N. The full InChI is InChI=1S/C25H20F5N5O2S.C7H12FN/c1-10-11(2)37-7-6-35(10)23-13-8-15(25(28,29)30)18(19(27)20(13)33-24(34-23)36-3)12-4-5-16(26)21-17(12)14(9-31)22(32)38-21;8-6-4-7-2-1-3-9(7)5-6/h4-5,8,10-11H,6-7,32H2,1-3H3;6-7H,1-5H2/t10?,11-;/m1./s1.
What are the key properties of 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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?
2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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 has a molecular weight of 678.70 g/mol, XLogP of 7.08, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[(2R)-2,3-dimethylmorpholin-4-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 is sourced from PubChem (CID 170767809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).