benzyl 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

C36H40F6N8O2S2 — CID 157302483

IUPACbenzyl 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
SMILESN[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OCc1ccccc1
InChIInChI=1S/C22H23F3N4O2S.C14H17F3N4S/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;15-14(16,17)6-10-5-11-12(19-7-20-13(11)22-10)21-9-3-1-2-8(18)4-9/h1-3,5-6,10,13,15-16H,4,7-9,11-12H2,(H,29,30)(H,26,27,28);5,7-9H,1-4,6,18H2,(H,19,20,21)/t15-,16+;8-,9+/m10/s1
InChIKeyBCBIBSHAWXVJOY-IHAPBTTESA-N
MW794.89 g/mol
LogP8.92
Rot. Bonds9

About benzyl 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

benzyl 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 (PubChem CID 157302483) has the molecular formula C36H40F6N8O2S2 and a molecular weight of 794.89 g/mol. Its IUPAC name is benzyl 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID157302483
Molecular FormulaC36H40F6N8O2S2
Molecular Weight794.89 g/mol
Exact Mass794.26
IUPAC Namebenzyl 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
SMILESN[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.O=C(N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1)OCc1ccccc1
InChIInChI=1S/C22H23F3N4O2S.C14H17F3N4S/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;15-14(16,17)6-10-5-11-12(19-7-20-13(11)22-10)21-9-3-1-2-8(18)4-9/h1-3,5-6,10,13,15-16H,4,7-9,11-12H2,(H,29,30)(H,26,27,28);5,7-9H,1-4,6,18H2,(H,19,20,21)/t15-,16+;8-,9+/m10/s1
InChIKeyBCBIBSHAWXVJOY-IHAPBTTESA-N
XLogP8.92
TPSA139.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 58.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze benzyl 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 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?
The IUPAC name of benzyl 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 (CID 157302483) is benzyl 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.
What is the SMILES notation for benzyl 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?
The canonical SMILES for benzyl 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 is N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)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-[[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?
The InChIKey is BCBIBSHAWXVJOY-IHAPBTTESA-N. The full InChI is InChI=1S/C22H23F3N4O2S.C14H17F3N4S/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;15-14(16,17)6-10-5-11-12(19-7-20-13(11)22-10)21-9-3-1-2-8(18)4-9/h1-3,5-6,10,13,15-16H,4,7-9,11-12H2,(H,29,30)(H,26,27,28);5,7-9H,1-4,6,18H2,(H,19,20,21)/t15-,16+;8-,9+/m10/s1.
What are the key properties of benzyl 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?
benzyl 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 has a molecular weight of 794.89 g/mol, XLogP of 8.92, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 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 is sourced from PubChem (CID 157302483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).