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

C53H55BrF6N12O4S2 — CID 158156208

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

tert-butyl 5-(bromomethyl)-2-cyano-4-methoxyindole-1-carboxylate;4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 158156208) has the molecular formula C53H55BrF6N12O4S2 and a molecular weight of 1182.13 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-2-cyano-4-methoxyindole-1-carboxylate;4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 5-(bromomethyl)-2-cyano-4-methoxyindole-1-carboxylate;4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 158156208
• Molecular Formula: C53H55BrF6N12O4S2
• Molecular Weight: 1182.13 g/mol
• Exact Mass: 1180.30
• IUPAC Name: tert-butyl 5-(bromomethyl)-2-cyano-4-methoxyindole-1-carboxylate;4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: COc1c(CBr)ccc2c1cc(C#N)n2C(=O)OC(C)(C)C.COc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
• InChI: InChI=1S/C24H23F3N6OS.C16H17BrN2O3.C13H15F3N4S/c1-34-21-14(2-3-20-18(21)8-16(11-28)31-20)12-33-6-4-15(5-7-33)32-22-19-9-17(10-24(25,26)27)35-23(19)30-13-29-22;1-16(2,3)22-15(20)19-11(9-18)7-12-13(19)6-5-10(8-17)14(12)21-4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8/h2-3,8-9,13,15,31H,4-7,10,12H2,1H3,(H,29,30,32);5-7H,8H2,1-4H3;5,7-8,17H,1-4,6H2,(H,18,19,20)
• InChIKey: FVSICVOPHXYXOY-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 203.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.13
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-(bromomethyl)-2-cyano-4-methoxyindole-1-carboxylate;4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine (CID 158156208) is tert-butyl 5-(bromomethyl)-2-cyano-4-methoxyindole-1-carboxylate;4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine.

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

The canonical SMILES for tert-butyl 5-(bromomethyl)-2-cyano-4-methoxyindole-1-carboxylate;4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is COc1c(CBr)ccc2c1cc(C#N)n2C(=O)OC(C)(C)C.COc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.

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

The InChIKey is FVSICVOPHXYXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6OS.C16H17BrN2O3.C13H15F3N4S/c1-34-21-14(2-3-20-18(21)8-16(11-28)31-20)12-33-6-4-15(5-7-33)32-22-19-9-17(10-24(25,26)27)35-23(19)30-13-29-22;1-16(2,3)22-15(20)19-11(9-18)7-12-13(19)6-5-10(8-17)14(12)21-4;14-13(15,16)6-9-5-10-11(18-7-19-12(10)21-9)20-8-1-3-17-4-2-8/h2-3,8-9,13,15,31H,4-7,10,12H2,1H3,(H,29,30,32);5-7H,8H2,1-4H3;5,7-8,17H,1-4,6H2,(H,18,19,20).

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

tert-butyl 5-(bromomethyl)-2-cyano-4-methoxyindole-1-carboxylate;4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 1182.13 g/mol, XLogP of 12.39, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(bromomethyl)-2-cyano-4-methoxyindole-1-carboxylate;4-methoxy-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile;N-piperidin-4-yl-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 158156208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).