tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate

C35H38F2N8O3S — CID 178153316

IUPACtert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate
SMILESCc1cc2c(N3CCN[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c(F)c1-c1ccc(F)c2sc(NC(=O)OC(C)(C)C)c(C#N)c12
InChIInChI=1S/C35H38F2N8O3S/c1-19-15-23-29(41-33(47-18-21-7-6-13-44(21)5)42-31(23)45-14-12-40-20(17-45)10-11-38)28(37)26(19)22-8-9-25(36)30-27(22)24(16-39)32(49-30)43-34(46)48-35(2,3)4/h8-9,15,20-21,40H,6-7,10,12-14,17-18H2,1-5H3,(H,43,46)/t20-,21-/m0/s1
InChIKeyTVAFSOBAMDMBPY-SFTDATJTSA-N
MW688.81 g/mol
LogP6.48
Rot. Bonds7

About tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate

tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate (PubChem CID 178153316) has the molecular formula C35H38F2N8O3S and a molecular weight of 688.81 g/mol. Its IUPAC name is tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate
PubChem CID178153316
Molecular FormulaC35H38F2N8O3S
Molecular Weight688.81 g/mol
Exact Mass688.28
IUPAC Nametert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate
SMILESCc1cc2c(N3CCN[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c(F)c1-c1ccc(F)c2sc(NC(=O)OC(C)(C)C)c(C#N)c12
InChIInChI=1S/C35H38F2N8O3S/c1-19-15-23-29(41-33(47-18-21-7-6-13-44(21)5)42-31(23)45-14-12-40-20(17-45)10-11-38)28(37)26(19)22-8-9-25(36)30-27(22)24(16-39)32(49-30)43-34(46)48-35(2,3)4/h8-9,15,20-21,40H,6-7,10,12-14,17-18H2,1-5H3,(H,43,46)/t20-,21-/m0/s1
InChIKeyTVAFSOBAMDMBPY-SFTDATJTSA-N
XLogP6.48
TPSA139.43 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[6-chloro-4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-2-[[(3R,5R)-3-fluoro-1-azabicyclo[3.3.1]nonan-9-yl]oxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 178153580
tert-butyl N-[3-cyano-7-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-6-methyl-4-[(2S)-2-methylpiperazin-1-yl]quinazolin-7-yl]-1-benzothiophen-2-yl]carbamate
CID 178153039
tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2S)-1-[3-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propyl]pyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167239706
tert-butyl (2R)-4-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-2-methylpiperazine-1-carboxylate
CID 166822941
tert-butyl N-[4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
CID 170793572
tert-butyl N-[4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
CID 170793452
tert-butyl 3-[6-chloro-8-fluoro-7-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171453874
2-[(2S)-4-[7-(2-amino-1,3-benzothiazol-4-yl)-6-chloro-8-fluoro-2-[(1-methylpyrrolidin-2-yl)methoxy]quinazolin-4-yl]piperazin-2-yl]acetonitrile
CID 175527254
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
tert-butyl N-[4-[6-chloro-2-[[(2S)-1-(2,2-difluoroethyl)azetidin-2-yl]methoxy]-8-fluoro-4-(6-hydroxy-6-methyl-1,4-oxazepan-4-yl)quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 171102296
tert-butyl 8-[6-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]thieno[3,2-c]pyridin-4-yl]-5-fluoro-3-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazolin-1-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 169201958
tert-butyl 3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(8S)-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 174173353

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate?
The IUPAC name of tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate (CID 178153316) is tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate is Cc1cc2c(N3CCN[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c(F)c1-c1ccc(F)c2sc(NC(=O)OC(C)(C)C)c(C#N)c12.
What is the InChIKey of tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate?
The InChIKey is TVAFSOBAMDMBPY-SFTDATJTSA-N. The full InChI is InChI=1S/C35H38F2N8O3S/c1-19-15-23-29(41-33(47-18-21-7-6-13-44(21)5)42-31(23)45-14-12-40-20(17-45)10-11-38)28(37)26(19)22-8-9-25(36)30-27(22)24(16-39)32(49-30)43-34(46)48-35(2,3)4/h8-9,15,20-21,40H,6-7,10,12-14,17-18H2,1-5H3,(H,43,46)/t20-,21-/m0/s1.
What are the key properties of tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate?
tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate has a molecular weight of 688.81 g/mol, XLogP of 6.48, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-cyano-4-[4-[(3S)-3-(cyanomethyl)piperazin-1-yl]-8-fluoro-6-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]quinazolin-7-yl]-7-fluoro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 178153316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).