tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C38H51ClF6N8O4S2 — CID 159229224

About tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 159229224) has the molecular formula C38H51ClF6N8O4S2 and a molecular weight of 897.45 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• PubChem CID: 159229224
• Molecular Formula: C38H51ClF6N8O4S2
• Molecular Weight: 897.45 g/mol
• Exact Mass: 896.31
• IUPAC Name: tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
• SMILES: CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.CN[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1
• InChI: InChI=1S/C19H25F3N4O2S.C11H22N2O2.C8H4ClF3N2S/c1-18(2,3)28-17(27)25-11-5-6-12(7-11)26(4)15-14-8-13(9-19(20,21)22)29-16(14)24-10-23-15;1-11(2,3)15-10(14)13-9-6-5-8(7-9)12-4;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h8,10-12H,5-7,9H2,1-4H3,(H,25,27);8-9,12H,5-7H2,1-4H3,(H,13,14);1,3H,2H2/t11-,12+;8-,9+;/m01./s1
• InChIKey: KSRIMWBBTUXHEQ-VPNKGNHRSA-N
• XLogP: 9.78
• TPSA: 143.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.45
LogP ≤ 5	9.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The IUPAC name of tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 159229224) is tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

What is the SMILES notation for tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The canonical SMILES for tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CN(c1ncnc2sc(CC(F)(F)F)cc12)[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.CN[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.FC(F)(F)Cc1cc2c(Cl)ncnc2s1.

What is the InChIKey of tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

The InChIKey is KSRIMWBBTUXHEQ-VPNKGNHRSA-N. The full InChI is InChI=1S/C19H25F3N4O2S.C11H22N2O2.C8H4ClF3N2S/c1-18(2,3)28-17(27)25-11-5-6-12(7-11)26(4)15-14-8-13(9-19(20,21)22)29-16(14)24-10-23-15;1-11(2,3)15-10(14)13-9-6-5-8(7-9)12-4;9-6-5-1-4(2-8(10,11)12)15-7(5)14-3-13-6/h8,10-12H,5-7,9H2,1-4H3,(H,25,27);8-9,12H,5-7H2,1-4H3,(H,13,14);1,3H,2H2/t11-,12+;8-,9+;/m01./s1.

What are the key properties of tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?

tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 897.45 g/mol, XLogP of 9.78, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,3R)-3-(methylamino)cyclopentyl]carbamate;tert-butyl N-[(1S,3R)-3-[methyl-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]cyclopentyl]carbamate;4-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 159229224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).