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

C29H29ClF2N6O3S — CID 177000388

IUPACtert-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
SMILESCCN(CC1CCN1)c1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(Cl)cc12
InChIInChI=1S/C29H29ClF2N6O3S/c1-6-38(13-14-9-10-34-14)25-16-11-18(30)21(22(32)23(16)35-27(36-25)40-5)15-7-8-19(31)24-20(15)17(12-33)26(42-24)37-28(39)41-29(2,3)4/h7-8,11,14,34H,6,9-10,13H2,1-5H3,(H,37,39)
InChIKeyURMXZZRHEPCFLX-UHFFFAOYSA-N
MW615.11 g/mol
LogP6.86
Rot. Bonds7

About 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

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 (PubChem CID 177000388) has the molecular formula C29H29ClF2N6O3S and a molecular weight of 615.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID177000388
Molecular FormulaC29H29ClF2N6O3S
Molecular Weight615.11 g/mol
Exact Mass614.17
IUPAC Nametert-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
SMILESCCN(CC1CCN1)c1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(Cl)cc12
InChIInChI=1S/C29H29ClF2N6O3S/c1-6-38(13-14-9-10-34-14)25-16-11-18(30)21(22(32)23(16)35-27(36-25)40-5)15-7-8-19(31)24-20(15)17(12-33)26(42-24)37-28(39)41-29(2,3)4/h7-8,11,14,34H,6,9-10,13H2,1-5H3,(H,37,39)
InChIKeyURMXZZRHEPCFLX-UHFFFAOYSA-N
XLogP6.86
TPSA112.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.11
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-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
tert-butyl N-[4-[6-chloro-4-(4,7-diazatricyclo[3.3.0.01,3]octan-7-yl)-8-fluoroquinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 166165351
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-[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 2-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-4-yl]diazepane-1-carboxylate
CID 176727166
tert-butyl N-[4-[6-chloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-oxo-3H-quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
CID 169126469
tert-butyl (1R,5S)-3-[6-chloro-7-[3-cyano-7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-benzothiophen-4-yl]-2-[[6-(difluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-fluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169126620
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC1CCN1)c1nc(OC)nc2c(F)c(-c3ccc(F)c4sc(NC(=O)OC(C)(C)C)c(C#N)c34)c(Cl)cc12.
What is the InChIKey of 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?
The InChIKey is URMXZZRHEPCFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF2N6O3S/c1-6-38(13-14-9-10-34-14)25-16-11-18(30)21(22(32)23(16)35-27(36-25)40-5)15-7-8-19(31)24-20(15)17(12-33)26(42-24)37-28(39)41-29(2,3)4/h7-8,11,14,34H,6,9-10,13H2,1-5H3,(H,37,39).
What are the key properties of 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?
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 has a molecular weight of 615.11 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177000388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).