2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde

C36H41F6N7O2S — CID 170767219

IUPAC2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde
SMILESCCCC1CCCN1C=O.CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1
InChIInChI=1S/C21H14F5N5OS.C8H15NO.C7H12FN/c1-3-29-19-9-6-11(21(24,25)26)14(15(23)16(9)30-20(31-19)32-2)8-4-5-12(22)17-13(8)10(7-27)18(28)33-17;1-2-4-8-5-3-6-9(8)7-10;8-6-4-7-2-1-3-9(7)5-6/h4-6H,3,28H2,1-2H3,(H,29,30,31);7-8H,2-6H2,1H3;6-7H,1-5H2
InChIKeySCGBOXQKSVETPW-UHFFFAOYSA-N
MW749.83 g/mol
LogP8.30
Rot. Bonds7

About 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde

2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde (PubChem CID 170767219) has the molecular formula C36H41F6N7O2S and a molecular weight of 749.83 g/mol. Its IUPAC name is 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde
PubChem CID170767219
Molecular FormulaC36H41F6N7O2S
Molecular Weight749.83 g/mol
Exact Mass749.29
IUPAC Name2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde
SMILESCCCC1CCCN1C=O.CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1
InChIInChI=1S/C21H14F5N5OS.C8H15NO.C7H12FN/c1-3-29-19-9-6-11(21(24,25)26)14(15(23)16(9)30-20(31-19)32-2)8-4-5-12(22)17-13(8)10(7-27)18(28)33-17;1-2-4-8-5-3-6-9(8)7-10;8-6-4-7-2-1-3-9(7)5-6/h4-6H,3,28H2,1-2H3,(H,29,30,31);7-8H,2-6H2,1H3;6-7H,1-5H2
InChIKeySCGBOXQKSVETPW-UHFFFAOYSA-N
XLogP8.30
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.83
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-[4-(ethylamino)-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;3-methyl-1-pyrrolidin-1-ylbut-2-en-1-one
CID 170766831
2-amino-4-[4-(ethylamino)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;(2-fluorocyclopropyl)-pyrrolidin-1-ylmethanone;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767212
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;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;1-(pyrrolidine-1-carbonyl)azetidine-3-carbonitrile
CID 170768485
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
2-amino-4-[4-(ethylamino)-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-methoxy-1-(2-methylpyrrolidin-1-yl)ethanone
CID 170767519
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
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-(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-2-methoxy-4-(methylamino)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine;2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 170768774
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde?
The IUPAC name of 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde (CID 170767219) is 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde is CCCC1CCCN1C=O.CCNc1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(C(F)(F)F)cc12.FC1CC2CCCN2C1.
What is the InChIKey of 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde?
The InChIKey is SCGBOXQKSVETPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F5N5OS.C8H15NO.C7H12FN/c1-3-29-19-9-6-11(21(24,25)26)14(15(23)16(9)30-20(31-19)32-2)8-4-5-12(22)17-13(8)10(7-27)18(28)33-17;1-2-4-8-5-3-6-9(8)7-10;8-6-4-7-2-1-3-9(7)5-6/h4-6H,3,28H2,1-2H3,(H,29,30,31);7-8H,2-6H2,1H3;6-7H,1-5H2.
What are the key properties of 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde?
2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde has a molecular weight of 749.83 g/mol, XLogP of 8.30, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-(ethylamino)-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-propylpyrrolidine-1-carbaldehyde is sourced from PubChem (CID 170767219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).