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

C33H43ClF6N8O2S2 — CID 159753424

About 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

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 (PubChem CID 159753424) has the molecular formula C33H43ClF6N8O2S2 and a molecular weight of 797.34 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159753424
• Molecular Formula: C33H43ClF6N8O2S2
• Molecular Weight: 797.34 g/mol
• Exact Mass: 796.25
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.Cl.N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1
• InChI: InChI=1S/C19H25F3N4O2S.C14H17F3N4S.ClH/c1-18(2,3)28-17(27)26-12-6-4-5-11(7-12)25-15-14-8-13(9-19(20,21)22)29-16(14)24-10-23-15;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;/h8,10-12H,4-7,9H2,1-3H3,(H,26,27)(H,23,24,25);5,7-9H,1-4,6,18H2,(H,19,20,21);1H/t11-,12+;8-,9+;/m10./s1
• InChIKey: USCKFAWOOAUXFQ-CYMDMTRXSA-N
• XLogP: 8.94
• TPSA: 139.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.34
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.Cl.N[C@H]1CCC[C@@H](Nc2ncnc3sc(CC(F)(F)F)cc23)C1.

What is the InChIKey of 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?

The InChIKey is USCKFAWOOAUXFQ-CYMDMTRXSA-N. The full InChI is InChI=1S/C19H25F3N4O2S.C14H17F3N4S.ClH/c1-18(2,3)28-17(27)26-12-6-4-5-11(7-12)25-15-14-8-13(9-19(20,21)22)29-16(14)24-10-23-15;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;/h8,10-12H,4-7,9H2,1-3H3,(H,26,27)(H,23,24,25);5,7-9H,1-4,6,18H2,(H,19,20,21);1H/t11-,12+;8-,9+;/m10./s1.

What are the key properties of 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?

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 has a molecular weight of 797.34 g/mol, XLogP of 8.94, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 159753424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).