5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate

C56H61BrF6N14O4S2 — CID 157458226

About 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate

5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate (PubChem CID 157458226) has the molecular formula C56H61BrF6N14O4S2 and a molecular weight of 1252.22 g/mol. Its IUPAC name is 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
• PubChem CID: 157458226
• Molecular Formula: C56H61BrF6N14O4S2
• Molecular Weight: 1252.22 g/mol
• Exact Mass: 1250.35
• IUPAC Name: 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CNCC[C@@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.CC(C)(C)OC(=O)n1c(C#N)cc2cc(CBr)ccc21.N#Cc1cc2cc(CN3CC[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)[C@@H](N)C3)ccc2[nH]1
• InChI: InChI=1S/C23H22F3N7S.C18H24F3N5O2S.C15H15BrN2O2/c24-23(25,26)8-16-7-17-21(29-12-30-22(17)34-16)32-20-3-4-33(11-18(20)28)10-13-1-2-19-14(5-13)6-15(9-27)31-19;1-17(2,3)28-16(27)26-13-8-22-5-4-12(13)25-14-11-6-10(7-18(19,20)21)29-15(11)24-9-23-14;1-15(2,3)20-14(19)18-12(9-17)7-11-6-10(8-16)4-5-13(11)18/h1-2,5-7,12,18,20,31H,3-4,8,10-11,28H2,(H,29,30,32);6,9,12-13,22H,4-5,7-8H2,1-3H3,(H,26,27)(H,23,24,25);4-7H,8H2,1-3H3/t18-,20-;12-,13-;/m00./s1
• InChIKey: BTPPRONOVIFTLK-CZWSFLHKSA-N
• XLogP: 11.82
• TPSA: 249.84 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1252.22
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?

The IUPAC name of 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate (CID 157458226) is 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate.

What is the SMILES notation for 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?

The canonical SMILES for 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CNCC[C@@H]1Nc1ncnc2sc(CC(F)(F)F)cc12.CC(C)(C)OC(=O)n1c(C#N)cc2cc(CBr)ccc21.N#Cc1cc2cc(CN3CC[C@H](Nc4ncnc5sc(CC(F)(F)F)cc45)[C@@H](N)C3)ccc2[nH]1.

What is the InChIKey of 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?

The InChIKey is BTPPRONOVIFTLK-CZWSFLHKSA-N. The full InChI is InChI=1S/C23H22F3N7S.C18H24F3N5O2S.C15H15BrN2O2/c24-23(25,26)8-16-7-17-21(29-12-30-22(17)34-16)32-20-3-4-33(11-18(20)28)10-13-1-2-19-14(5-13)6-15(9-27)31-19;1-17(2,3)28-16(27)26-13-8-22-5-4-12(13)25-14-11-6-10(7-18(19,20)21)29-15(11)24-9-23-14;1-15(2,3)20-14(19)18-12(9-17)7-11-6-10(8-16)4-5-13(11)18/h1-2,5-7,12,18,20,31H,3-4,8,10-11,28H2,(H,29,30,32);6,9,12-13,22H,4-5,7-8H2,1-3H3,(H,26,27)(H,23,24,25);4-7H,8H2,1-3H3/t18-,20-;12-,13-;/m00./s1.

What are the key properties of 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate?

5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate has a molecular weight of 1252.22 g/mol, XLogP of 11.82, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S,4S)-3-amino-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;tert-butyl 5-(bromomethyl)-2-cyanoindole-1-carboxylate;tert-butyl N-[(3S,4S)-4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-3-yl]carbamate is sourced from PubChem (CID 157458226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).