benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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

C48H55ClF6N8O8S2 — CID 157219352

IUPACbenzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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
SMILESCOCO[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.COCO[C@H]1C[C@@H](N)C[C@@H](NC(=O)OCc2ccccc2)C1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1
InChIInChI=1S/C24H27F3N4O4S.C16H24N2O4.C8H4ClF3N2S/c1-33-14-35-18-8-16(7-17(9-18)31-23(32)34-12-15-5-3-2-4-6-15)30-21-20-10-19(11-24(25,26)27)36-22(20)29-13-28-21;1-20-11-22-15-8-13(17)7-14(9-15)18-16(19)21-10-12-5-3-2-4-6-12;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h2-6,10,13,16-18H,7-9,11-12,14H2,1H3,(H,31,32)(H,28,29,30);2-6,13-15H,7-11,17H2,1H3,(H,18,19);1,3H,2H2/t16-,17+,18-;13-,14+,15-;/m00./s1
InChIKeyASUKQUPMNLXNRM-ZAIVXFICSA-N
MW1085.59 g/mol
LogP10.28
Rot. Bonds16

About benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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

benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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 (PubChem CID 157219352) has the molecular formula C48H55ClF6N8O8S2 and a molecular weight of 1085.59 g/mol. Its IUPAC name is benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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.

Molecular Properties

Compound Namebenzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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
PubChem CID157219352
Molecular FormulaC48H55ClF6N8O8S2
Molecular Weight1085.59 g/mol
Exact Mass1084.32
IUPAC Namebenzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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
SMILESCOCO[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.COCO[C@H]1C[C@@H](N)C[C@@H](NC(=O)OCc2ccccc2)C1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1
InChIInChI=1S/C24H27F3N4O4S.C16H24N2O4.C8H4ClF3N2S/c1-33-14-35-18-8-16(7-17(9-18)31-23(32)34-12-15-5-3-2-4-6-15)30-21-20-10-19(11-24(25,26)27)36-22(20)29-13-28-21;1-20-11-22-15-8-13(17)7-14(9-15)18-16(19)21-10-12-5-3-2-4-6-12;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h2-6,10,13,16-18H,7-9,11-12,14H2,1H3,(H,31,32)(H,28,29,30);2-6,13-15H,7-11,17H2,1H3,(H,18,19);1,3H,2H2/t16-,17+,18-;13-,14+,15-;/m00./s1
InChIKeyASUKQUPMNLXNRM-ZAIVXFICSA-N
XLogP10.28
TPSA203.19 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001085.59
LogP ≤ 510.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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?
The IUPAC name of benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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 157219352) is benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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.
What is the SMILES notation for benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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?
The canonical SMILES for benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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 is COCO[C@@H]1C[C@H](NC(=O)OCc2ccccc2)C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.COCO[C@H]1C[C@@H](N)C[C@@H](NC(=O)OCc2ccccc2)C1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.
What is the InChIKey of benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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?
The InChIKey is ASUKQUPMNLXNRM-ZAIVXFICSA-N. The full InChI is InChI=1S/C24H27F3N4O4S.C16H24N2O4.C8H4ClF3N2S/c1-33-14-35-18-8-16(7-17(9-18)31-23(32)34-12-15-5-3-2-4-6-15)30-21-20-10-19(11-24(25,26)27)36-22(20)29-13-28-21;1-20-11-22-15-8-13(17)7-14(9-15)18-16(19)21-10-12-5-3-2-4-6-12;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h2-6,10,13,16-18H,7-9,11-12,14H2,1H3,(H,31,32)(H,28,29,30);2-6,13-15H,7-11,17H2,1H3,(H,18,19);1,3H,2H2/t16-,17+,18-;13-,14+,15-;/m00./s1.
What are the key properties of benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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?
benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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 has a molecular weight of 1085.59 g/mol, XLogP of 10.28, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R,3S,5S)-3-amino-5-(methoxymethoxy)cyclohexyl]carbamate;benzyl N-[(1R,3S,5S)-3-(methoxymethoxy)-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 is sourced from PubChem (CID 157219352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).