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

C33H29F6N7OS — CID 170767567

IUPAC2-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
SMILESCOc1nc(N(C)Cc2cccnc2)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C26H17F5N6OS.C7H12FN/c1-37(11-12-4-3-7-34-10-12)24-14-8-16(26(29,30)31)19(20(28)21(14)35-25(36-24)38-2)13-5-6-17(27)22-18(13)15(9-32)23(33)39-22;8-6-4-7-2-1-3-9(7)5-6/h3-8,10H,11,33H2,1-2H3;6-7H,1-5H2
InChIKeyNSNKBNSAWBGLKU-UHFFFAOYSA-N
MW685.70 g/mol
LogP7.49
Rot. Bonds5

About 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

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 (PubChem CID 170767567) has the molecular formula C33H29F6N7OS and a molecular weight of 685.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID170767567
Molecular FormulaC33H29F6N7OS
Molecular Weight685.70 g/mol
Exact Mass685.21
IUPAC Name2-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
SMILESCOc1nc(N(C)Cc2cccnc2)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.FC1CC2CCCN2C1
InChIInChI=1S/C26H17F5N6OS.C7H12FN/c1-37(11-12-4-3-7-34-10-12)24-14-8-16(26(29,30)31)19(20(28)21(14)35-25(36-24)38-2)13-5-6-17(27)22-18(13)15(9-32)23(33)39-22;8-6-4-7-2-1-3-9(7)5-6/h3-8,10H,11,33H2,1-2H3;6-7H,1-5H2
InChIKeyNSNKBNSAWBGLKU-UHFFFAOYSA-N
XLogP7.49
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.70
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 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(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-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
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;(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;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;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;2-propylpyrrolidine-1-carbaldehyde
CID 170767219

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1nc(N(C)Cc2cccnc2)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(pyridin-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 NSNKBNSAWBGLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F5N6OS.C7H12FN/c1-37(11-12-4-3-7-34-10-12)24-14-8-16(26(29,30)31)19(20(28)21(14)35-25(36-24)38-2)13-5-6-17(27)22-18(13)15(9-32)23(33)39-22;8-6-4-7-2-1-3-9(7)5-6/h3-8,10H,11,33H2,1-2H3;6-7H,1-5H2.
What are the key properties of 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?
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 has a molecular weight of 685.70 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170767567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).