tert-butyl 5-(bromomethyl)-2-cyano-6-methylindole-1-carboxylate;6-methyl-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

C53H55BrF6N12O2S2 — CID 158223869

About tert-butyl 5-(bromomethyl)-2-cyano-6-methylindole-1-carboxylate;6-methyl-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-6-methylindole-1-carboxylate;6-methyl-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 158223869) has the molecular formula C53H55BrF6N12O2S2 and a molecular weight of 1150.13 g/mol. Its IUPAC name is tert-butyl 5-(bromomethyl)-2-cyano-6-methylindole-1-carboxylate;6-methyl-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-6-methylindole-1-carboxylate;6-methyl-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: 158223869
• Molecular Formula: C53H55BrF6N12O2S2
• Molecular Weight: 1150.13 g/mol
• Exact Mass: 1148.31
• IUPAC Name: tert-butyl 5-(bromomethyl)-2-cyano-6-methylindole-1-carboxylate;6-methyl-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: Cc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1.Cc1cc2c(cc1CBr)cc(C#N)n2C(=O)OC(C)(C)C.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1
• InChI: InChI=1S/C24H23F3N6S.C16H17BrN2O2.C13H15F3N4S/c1-14-6-21-15(8-18(11-28)31-21)7-16(14)12-33-4-2-17(3-5-33)32-22-20-9-19(10-24(25,26)27)34-23(20)30-13-29-22;1-10-5-14-11(6-12(10)8-17)7-13(9-18)19(14)15(20)21-16(2,3)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/h6-9,13,17,31H,2-5,10,12H2,1H3,(H,29,30,32);5-7H,8H2,1-4H3;5,7-8,17H,1-4,6H2,(H,18,19,20)
• InChIKey: GDOKRNFKEOGXBX-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 185.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.13
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

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-6-methylindole-1-carboxylate;6-methyl-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-6-methylindole-1-carboxylate;6-methyl-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 158223869) is tert-butyl 5-(bromomethyl)-2-cyano-6-methylindole-1-carboxylate;6-methyl-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-6-methylindole-1-carboxylate;6-methyl-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-6-methylindole-1-carboxylate;6-methyl-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 Cc1cc2[nH]c(C#N)cc2cc1CN1CCC(Nc2ncnc3sc(CC(F)(F)F)cc23)CC1.Cc1cc2c(cc1CBr)cc(C#N)n2C(=O)OC(C)(C)C.FC(F)(F)Cc1cc2c(NC3CCNCC3)ncnc2s1.

What is the InChIKey of tert-butyl 5-(bromomethyl)-2-cyano-6-methylindole-1-carboxylate;6-methyl-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 GDOKRNFKEOGXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6S.C16H17BrN2O2.C13H15F3N4S/c1-14-6-21-15(8-18(11-28)31-21)7-16(14)12-33-4-2-17(3-5-33)32-22-20-9-19(10-24(25,26)27)34-23(20)30-13-29-22;1-10-5-14-11(6-12(10)8-17)7-13(9-18)19(14)15(20)21-16(2,3)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/h6-9,13,17,31H,2-5,10,12H2,1H3,(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-6-methylindole-1-carboxylate;6-methyl-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-6-methylindole-1-carboxylate;6-methyl-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 1150.13 g/mol, XLogP of 12.99, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(bromomethyl)-2-cyano-6-methylindole-1-carboxylate;6-methyl-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 158223869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).