tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate

C36H44F3N7O3S — CID 118949731

About tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate (PubChem CID 118949731) has the molecular formula C36H44F3N7O3S and a molecular weight of 711.86 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate
• PubChem CID: 118949731
• Molecular Formula: C36H44F3N7O3S
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.32
• IUPAC Name: tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C36H44F3N7O3S/c1-22-24(19-44-11-9-25(10-12-44)43-32-29-16-27(17-36(37,38)39)50-33(29)42-21-41-32)5-6-30-28(22)15-26(18-40)46(30)20-31(47)23-7-13-45(14-8-23)34(48)49-35(2,3)4/h5-6,15-16,21,23,25,31,47H,7-14,17,19-20H2,1-4H3,(H,41,42,43)
• InChIKey: HXRMNJOSPMNAAO-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 119.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate (CID 118949731) is tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC(O)C1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate?

The InChIKey is HXRMNJOSPMNAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44F3N7O3S/c1-22-24(19-44-11-9-25(10-12-44)43-32-29-16-27(17-36(37,38)39)50-33(29)42-21-41-32)5-6-30-28(22)15-26(18-40)46(30)20-31(47)23-7-13-45(14-8-23)34(48)49-35(2,3)4/h5-6,15-16,21,23,25,31,47H,7-14,17,19-20H2,1-4H3,(H,41,42,43).

What are the key properties of tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate?

tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate has a molecular weight of 711.86 g/mol, XLogP of 7.02, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-1-hydroxyethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118949731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).