tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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

C38H47ClF10N8O4S2 — CID 157430632

About tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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

tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 157430632) has the molecular formula C38H47ClF10N8O4S2 and a molecular weight of 969.41 g/mol. Its IUPAC name is tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 Name: tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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: 157430632
• Molecular Formula: C38H47ClF10N8O4S2
• Molecular Weight: 969.41 g/mol
• Exact Mass: 968.27
• IUPAC Name: tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C[C@H](N)CC(F)(F)C1.CC(C)(C)OC(=O)N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)CC(F)(F)C1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1
• InChI: InChI=1S/C19H23F5N4O2S.C11H20F2N2O2.C8H4ClF3N2S/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;1-10(2,3)17-9(16)15-8-4-7(14)5-11(12,13)6-8;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h5,9-11H,4,6-8H2,1-3H3,(H,28,29)(H,25,26,27);7-8H,4-6,14H2,1-3H3,(H,15,16);1,3H,2H2/t10-,11+;7-,8+;/m00./s1
• InChIKey: BQMKEFGELUEWLZ-FINDITGESA-N
• XLogP: 10.76
• TPSA: 166.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.41
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 157430632) is tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 CC(C)(C)OC(=O)N[C@@H]1C[C@H](N)CC(F)(F)C1.CC(C)(C)OC(=O)N[C@@H]1C[C@H](Nc2ncnc3sc(CC(F)(F)F)cc23)CC(F)(F)C1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.

What is the InChIKey of tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 BQMKEFGELUEWLZ-FINDITGESA-N. The full InChI is InChI=1S/C19H23F5N4O2S.C11H20F2N2O2.C8H4ClF3N2S/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;1-10(2,3)17-9(16)15-8-4-7(14)5-11(12,13)6-8;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h5,9-11H,4,6-8H2,1-3H3,(H,28,29)(H,25,26,27);7-8H,4-6,14H2,1-3H3,(H,15,16);1,3H,2H2/t10-,11+;7-,8+;/m00./s1.

What are the key properties of tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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?

tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 969.41 g/mol, XLogP of 10.76, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R,5S)-5-amino-3,3-difluorocyclohexyl]carbamate;tert-butyl N-[(1R,5S)-3,3-difluoro-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 157430632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).