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

C33H39ClF10N8O2S2 — CID 157052070

About 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

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 (PubChem CID 157052070) has the molecular formula C33H39ClF10N8O2S2 and a molecular weight of 869.30 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157052070
• Molecular Formula: C33H39ClF10N8O2S2
• Molecular Weight: 869.30 g/mol
• Exact Mass: 868.22
• IUPAC Name: 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
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)CC(F)(F)C1.Cl.N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)CC(F)(F)C1
• InChI: InChI=1S/C19H23F5N4O2S.C14H15F5N4S.ClH/c1-17(2,3)30-16(29)28-11-4-10(6-18(20,21)7-11)27-14-13-5-12(8-19(22,23)24)31-15(13)26-9-25-14;15-13(16)3-7(20)1-8(4-13)23-11-10-2-9(5-14(17,18)19)24-12(10)22-6-21-11;/h5,9-11H,4,6-8H2,1-3H3,(H,28,29)(H,25,26,27);2,6-8H,1,3-5,20H2,(H,21,22,23);1H/t10-,11+;7-,8+;/m01./s1
• InChIKey: XDXQCDQOYPPKGU-LCHZLIMPSA-N
• XLogP: 9.43
• TPSA: 139.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.30
LogP ≤ 5	9.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is XDXQCDQOYPPKGU-LCHZLIMPSA-N. The full InChI is InChI=1S/C19H23F5N4O2S.C14H15F5N4S.ClH/c1-17(2,3)30-16(29)28-11-4-10(6-18(20,21)7-11)27-14-13-5-12(8-19(22,23)24)31-15(13)26-9-25-14;15-13(16)3-7(20)1-8(4-13)23-11-10-2-9(5-14(17,18)19)24-12(10)22-6-21-11;/h5,9-11H,4,6-8H2,1-3H3,(H,28,29)(H,25,26,27);2,6-8H,1,3-5,20H2,(H,21,22,23);1H/t10-,11+;7-,8+;/m01./s1.

What are the key properties of 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?

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 has a molecular weight of 869.30 g/mol, XLogP of 9.43, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157052070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).