tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane

C43H57ClN8O4S2 — CID 157177144

IUPACtert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane
SMILESC.CC(C)(C)OC(=O)NC1CCC(N)CC1.CC(C)(C)OC(=O)NC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.Clc1ncnc2sc3ccccc3c12
InChIInChI=1S/C21H26N4O2S.C11H22N2O2.C10H5ClN2S.CH4/c1-21(2,3)27-20(26)25-14-10-8-13(9-11-14)24-18-17-15-6-4-5-7-16(15)28-19(17)23-12-22-18;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;/h4-7,12-14H,8-11H2,1-3H3,(H,25,26)(H,22,23,24);8-9H,4-7,12H2,1-3H3,(H,13,14);1-5H;1H4
InChIKeyAODJSAIPDVLLLK-UHFFFAOYSA-N
MW849.57 g/mol
LogP11.01
Rot. Bonds4

About tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane

tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane (PubChem CID 157177144) has the molecular formula C43H57ClN8O4S2 and a molecular weight of 849.57 g/mol. Its IUPAC name is tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane.

Molecular Properties

Compound Nametert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane
PubChem CID157177144
Molecular FormulaC43H57ClN8O4S2
Molecular Weight849.57 g/mol
Exact Mass848.36
IUPAC Nametert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane
SMILESC.CC(C)(C)OC(=O)NC1CCC(N)CC1.CC(C)(C)OC(=O)NC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.Clc1ncnc2sc3ccccc3c12
InChIInChI=1S/C21H26N4O2S.C11H22N2O2.C10H5ClN2S.CH4/c1-21(2,3)27-20(26)25-14-10-8-13(9-11-14)24-18-17-15-6-4-5-7-16(15)28-19(17)23-12-22-18;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;/h4-7,12-14H,8-11H2,1-3H3,(H,25,26)(H,22,23,24);8-9H,4-7,12H2,1-3H3,(H,13,14);1-5H;1H4
InChIKeyAODJSAIPDVLLLK-UHFFFAOYSA-N
XLogP11.01
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.57
LogP ≤ 511.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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Related Compounds

tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1R,3S)-5,5-difluoro-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;hydrochloride
CID 157052070
tert-butyl N-[(1S,3R)-3-(ethylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[ethyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 157106566
4-N-([1]benzothiolo[2,3-d]pyrimidin-4-yl)cyclohexane-1,4-diamine;tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl 2-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]acetate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;N-(4-ethylcyclohexyl)-[1]benzothiolo[2,3-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 157111084
tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-5-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 157430632
tert-butyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;tert-butyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 157619603
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;methane;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 157768949
Tert-butyl 4-amino-3,3-difluoropiperidine-1-carboxylate;tert-butyl 3,3-difluoro-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 158345698
benzyl N-[(1S,3R)-3-aminocyclohexyl]carbamate;benzyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;hydrochloride
CID 158485653
tert-butyl 4-(aminomethyl)piperidine-1-carboxylate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine;N-(piperidin-4-ylmethyl)-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 158892259
Tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-[[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate;2,4-dichloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 159022411
tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
CID 159229224
tert-butyl N-[(1S,3R)-3-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclohexyl]carbamate;cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;hydrochloride
CID 159753424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane?
The IUPAC name of tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane (CID 157177144) is tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane.
What is the SMILES notation for tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane?
The canonical SMILES for tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane is C.CC(C)(C)OC(=O)NC1CCC(N)CC1.CC(C)(C)OC(=O)NC1CCC(Nc2ncnc3sc4ccccc4c23)CC1.Clc1ncnc2sc3ccccc3c12.
What is the InChIKey of tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane?
The InChIKey is AODJSAIPDVLLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S.C11H22N2O2.C10H5ClN2S.CH4/c1-21(2,3)27-20(26)25-14-10-8-13(9-11-14)24-18-17-15-6-4-5-7-16(15)28-19(17)23-12-22-18;1-11(2,3)15-10(14)13-9-6-4-8(12)5-7-9;11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9;/h4-7,12-14H,8-11H2,1-3H3,(H,25,26)(H,22,23,24);8-9H,4-7,12H2,1-3H3,(H,13,14);1-5H;1H4.
What are the key properties of tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane?
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane has a molecular weight of 849.57 g/mol, XLogP of 11.01, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-([1]benzothiolo[2,3-d]pyrimidin-4-ylamino)cyclohexyl]carbamate;4-chloro-[1]benzothiolo[2,3-d]pyrimidine;methane is sourced from PubChem (CID 157177144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).