2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

C29H21F5N8O2S — CID 170768751

IUPAC2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCOc1nc(N2CCn3nc(C(=O)N4CCC4)cc3C2)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C29H21F5N8O2S/c1-44-28-37-23-15(26(38-28)41-7-8-42-13(12-41)9-19(39-42)27(43)40-5-2-6-40)10-17(29(32,33)34)21(22(23)31)14-3-4-18(30)24-20(14)16(11-35)25(36)45-24/h3-4,9-10H,2,5-8,12,36H2,1H3
InChIKeyCCFLBUVQYOYLSX-UHFFFAOYSA-N
MW640.60 g/mol
LogP5.33
Rot. Bonds4

About 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile

2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (PubChem CID 170768751) has the molecular formula C29H21F5N8O2S and a molecular weight of 640.60 g/mol. Its IUPAC name is 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
PubChem CID170768751
Molecular FormulaC29H21F5N8O2S
Molecular Weight640.60 g/mol
Exact Mass640.14
IUPAC Name2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
SMILESCOc1nc(N2CCn3nc(C(=O)N4CCC4)cc3C2)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C29H21F5N8O2S/c1-44-28-37-23-15(26(38-28)41-7-8-42-13(12-41)9-19(39-42)27(43)40-5-2-6-40)10-17(29(32,33)34)21(22(23)31)14-3-4-18(30)24-20(14)16(11-35)25(36)45-24/h3-4,9-10H,2,5-8,12,36H2,1H3
InChIKeyCCFLBUVQYOYLSX-UHFFFAOYSA-N
XLogP5.33
TPSA126.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.60
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile with MolForge

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Related Compounds

2-amino-7-fluoro-4-[8-fluoro-2-methoxy-4-[2-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170767547
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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[2-[(3S)-3-hydroxypyrrolidine-1-carbonyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170768602
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
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-2-methoxy-4-(3-thia-8-azabicyclo[3.2.1]octan-8-yl)-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766544
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-propanoylpyrrolidin-3-yl)amino]-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766648
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-[[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-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
5-[7-(2-amino-3-cyano-7-fluoro-1-benzothiophen-4-yl)-6-ethyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 174184972

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The IUPAC name of 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile (CID 170768751) is 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The canonical SMILES for 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is COc1nc(N2CCn3nc(C(=O)N4CCC4)cc3C2)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(N)c(C#N)c34)c(F)c2n1.
What is the InChIKey of 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
The InChIKey is CCFLBUVQYOYLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F5N8O2S/c1-44-28-37-23-15(26(38-28)41-7-8-42-13(12-41)9-19(39-42)27(43)40-5-2-6-40)10-17(29(32,33)34)21(22(23)31)14-3-4-18(30)24-20(14)16(11-35)25(36)45-24/h3-4,9-10H,2,5-8,12,36H2,1H3.
What are the key properties of 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile?
2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile has a molecular weight of 640.60 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[2-(azetidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 170768751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).