tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate

C35H40F5N5O5S — CID 170768707

IUPACtert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate
SMILESCOc1nc(N(C)C(C)CC(CCO)OC(C)(C)C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C35H40F5N5O5S/c1-17(14-18(12-13-46)49-33(2,3)4)45(8)29-20-15-22(35(38,39)40)25(26(37)27(20)42-31(43-29)48-9)19-10-11-23(36)28-24(19)21(16-41)30(51-28)44-32(47)50-34(5,6)7/h10-11,15,17-18,46H,12-14H2,1-9H3,(H,44,47)
InChIKeyNHCLEQQZQRYHLJ-UHFFFAOYSA-N
MW737.79 g/mol
LogP8.82
Rot. Bonds10

About tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate

tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate (PubChem CID 170768707) has the molecular formula C35H40F5N5O5S and a molecular weight of 737.79 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate
PubChem CID170768707
Molecular FormulaC35H40F5N5O5S
Molecular Weight737.79 g/mol
Exact Mass737.27
IUPAC Nametert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate
SMILESCOc1nc(N(C)C(C)CC(CCO)OC(C)(C)C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c2n1
InChIInChI=1S/C35H40F5N5O5S/c1-17(14-18(12-13-46)49-33(2,3)4)45(8)29-20-15-22(35(38,39)40)25(26(37)27(20)42-31(43-29)48-9)19-10-11-23(36)28-24(19)21(16-41)30(51-28)44-32(47)50-34(5,6)7/h10-11,15,17-18,46H,12-14H2,1-9H3,(H,44,47)
InChIKeyNHCLEQQZQRYHLJ-UHFFFAOYSA-N
XLogP8.82
TPSA129.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.79
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate with MolForge

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Related Compounds

2-amino-7-fluoro-4-[8-fluoro-4-[1-hydroxypropan-2-yl(methyl)amino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophene-3-carbonitrile
CID 170766878
tert-butyl N-[4-[4-[azetidin-2-ylmethyl(ethyl)amino]-6-chloro-8-fluoro-2-methoxyquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 177000388
tert-butyl N-[3-cyano-4-[4-(dimethylamino)-6,8-difluoro-2-methoxyquinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate;tert-butyl pyrrolidine-1-carboxylate;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 164903920
tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166535489
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
tert-butyl 3-[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[1-(methoxymethyl)-3,3-dimethyl-2-oxabicyclo[2.1.1]hexan-4-yl]methoxy]-6-(trifluoromethyl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176824963
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-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-[ethyl(2-hydroxyethyl)amino]-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile;5-methyl-5-azaspiro[2.4]heptane
CID 170767035
tert-butyl 3-[[7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-methoxy-6-(trifluoromethyl)quinazolin-4-yl]-methylamino]-2-methylpyrrolidine-1-carboxylate;ethane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 166489519
2-amino-4-[4-(azetidin-1-yl)-8-fluoro-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-7-fluoro-1-benzothiophene-3-carbonitrile
CID 170767685
tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R)-2-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167467310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate (CID 170768707) is tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate is COc1nc(N(C)C(C)CC(CCO)OC(C)(C)C)c2cc(C(F)(F)F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(F)c2n1.
What is the InChIKey of tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate?
The InChIKey is NHCLEQQZQRYHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F5N5O5S/c1-17(14-18(12-13-46)49-33(2,3)4)45(8)29-20-15-22(35(38,39)40)25(26(37)27(20)42-31(43-29)48-9)19-10-11-23(36)28-24(19)21(16-41)30(51-28)44-32(47)50-34(5,6)7/h10-11,15,17-18,46H,12-14H2,1-9H3,(H,44,47).
What are the key properties of tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate?
tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate has a molecular weight of 737.79 g/mol, XLogP of 8.82, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-4-[[6-hydroxy-4-[(2-methylpropan-2-yl)oxy]hexan-2-yl]-methylamino]-2-methoxy-6-(trifluoromethyl)quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 170768707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).