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

C44H48Cl2F6N8O4S2 — CID 158485653

IUPACbenzyl 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
SMILESCl.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OCc1ccccc1
InChIInChI=1S/C22H23F3N4O2S.C14H20N2O2.C8H4ClF3N2S.ClH/c23-22(24,25)11-17-10-18-19(26-13-27-20(18)32-17)28-15-7-4-8-16(9-15)29-21(30)31-12-14-5-2-1-3-6-14;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6;/h1-3,5-6,10,13,15-16H,4,7-9,11-12H2,(H,29,30)(H,26,27,28);1-3,5-6,12-13H,4,7-10,15H2,(H,16,17);1,3H,2H2;1H/t15-,16+;12-,13+;;/m11../s1
InChIKeyKIVGBWZIQSGRNG-PGNJRFBCSA-N
MW1001.95 g/mol
LogP11.50
Rot. Bonds10

About 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

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 (PubChem CID 158485653) has the molecular formula C44H48Cl2F6N8O4S2 and a molecular weight of 1001.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID158485653
Molecular FormulaC44H48Cl2F6N8O4S2
Molecular Weight1001.95 g/mol
Exact Mass1000.25
IUPAC Namebenzyl 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
SMILESCl.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OCc1ccccc1
InChIInChI=1S/C22H23F3N4O2S.C14H20N2O2.C8H4ClF3N2S.ClH/c23-22(24,25)11-17-10-18-19(26-13-27-20(18)32-17)28-15-7-4-8-16(9-15)29-21(30)31-12-14-5-2-1-3-6-14;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6;/h1-3,5-6,10,13,15-16H,4,7-9,11-12H2,(H,29,30)(H,26,27,28);1-3,5-6,12-13H,4,7-10,15H2,(H,16,17);1,3H,2H2;1H/t15-,16+;12-,13+;;/m11../s1
InChIKeyKIVGBWZIQSGRNG-PGNJRFBCSA-N
XLogP11.50
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.95
LogP ≤ 511.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.N[C@@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is KIVGBWZIQSGRNG-PGNJRFBCSA-N. The full InChI is InChI=1S/C22H23F3N4O2S.C14H20N2O2.C8H4ClF3N2S.ClH/c23-22(24,25)11-17-10-18-19(26-13-27-20(18)32-17)28-15-7-4-8-16(9-15)29-21(30)31-12-14-5-2-1-3-6-14;15-12-7-4-8-13(9-12)16-14(17)18-10-11-5-2-1-3-6-11;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6;/h1-3,5-6,10,13,15-16H,4,7-9,11-12H2,(H,29,30)(H,26,27,28);1-3,5-6,12-13H,4,7-10,15H2,(H,16,17);1,3H,2H2;1H/t15-,16+;12-,13+;;/m11../s1.
What are the key properties of 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?
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 has a molecular weight of 1001.95 g/mol, XLogP of 11.50, 10 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158485653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).