tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate

C34H40F3N7O2S — CID 130444121

About tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate

tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate (PubChem CID 130444121) has the molecular formula C34H40F3N7O2S and a molecular weight of 667.80 g/mol. Its IUPAC name is tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate
• PubChem CID: 130444121
• Molecular Formula: C34H40F3N7O2S
• Molecular Weight: 667.80 g/mol
• Exact Mass: 667.29
• IUPAC Name: tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate
• SMILES: Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1CC(NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C34H40F3N7O2S/c1-20-22(5-6-29-27(20)13-25(16-38)44(29)17-21-11-24(12-21)42-32(45)46-33(2,3)4)18-43-9-7-23(8-10-43)41-30-28-14-26(15-34(35,36)37)47-31(28)40-19-39-30/h5-6,13-14,19,21,23-24H,7-12,15,17-18H2,1-4H3,(H,42,45)(H,39,40,41)
• InChIKey: VUQFLXWTNQWFQT-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 108.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.80
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate (CID 130444121) is tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CC1CC(NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate?

The InChIKey is VUQFLXWTNQWFQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F3N7O2S/c1-20-22(5-6-29-27(20)13-25(16-38)44(29)17-21-11-24(12-21)42-32(45)46-33(2,3)4)18-43-9-7-23(8-10-43)41-30-28-14-26(15-34(35,36)37)47-31(28)40-19-39-30/h5-6,13-14,19,21,23-24H,7-12,15,17-18H2,1-4H3,(H,42,45)(H,39,40,41).

What are the key properties of tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate?

tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate has a molecular weight of 667.80 g/mol, XLogP of 7.31, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[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]methyl]cyclobutyl]carbamate is sourced from PubChem (CID 130444121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).