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

C31H27F6N7O2S — CID 170768255

IUPAC2-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
SMILESCOc1nc(N(C)Cc2ccon2)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C24H15F5N6O2S.C7H12FN/c1-35(9-10-5-6-37-34-10)22-12-7-14(24(27,28)29)17(18(26)19(12)32-23(33-22)36-2)11-3-4-15(25)20-16(11)13(8-30)21(31)38-20;8-6-4-7-2-1-3-9(7)5-6/h3-7H,9,31H2,1-2H3;6-7H,1-5H2
InChIKeyZSTVDKDXVBFIBH-UHFFFAOYSA-N
MW675.66 g/mol
LogP7.09
Rot. Bonds5

About 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

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 (PubChem CID 170768255) has the molecular formula C31H27F6N7O2S and a molecular weight of 675.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170768255
Molecular FormulaC31H27F6N7O2S
Molecular Weight675.66 g/mol
Exact Mass675.19
IUPAC Name2-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
SMILESCOc1nc(N(C)Cc2ccon2)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C24H15F5N6O2S.C7H12FN/c1-35(9-10-5-6-37-34-10)22-12-7-14(24(27,28)29)17(18(26)19(12)32-23(33-22)36-2)11-3-4-15(25)20-16(11)13(8-30)21(31)38-20;8-6-4-7-2-1-3-9(7)5-6/h3-7H,9,31H2,1-2H3;6-7H,1-5H2
InChIKeyZSTVDKDXVBFIBH-UHFFFAOYSA-N
XLogP7.09
TPSA117.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.66
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-7-fluoro-4-[8-fluoro-2-methoxy-4-[methyl(pyridin-3-ylmethyl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767567
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-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-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
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
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
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
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
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-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;methyl 2-methylpyrrolidine-1-carboxylate
CID 170768334

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N(C)Cc2ccon2)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-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?
The InChIKey is ZSTVDKDXVBFIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5N6O2S.C7H12FN/c1-35(9-10-5-6-37-34-10)22-12-7-14(24(27,28)29)17(18(26)19(12)32-23(33-22)36-2)11-3-4-15(25)20-16(11)13(8-30)21(31)38-20;8-6-4-7-2-1-3-9(7)5-6/h3-7H,9,31H2,1-2H3;6-7H,1-5H2.
What are the key properties of 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?
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 has a molecular weight of 675.66 g/mol, XLogP of 7.09, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170768255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).