tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C36H43F3N8O2S — CID 118950533

IUPACtert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C36H43F3N8O2S/c1-23-24(17-44-9-7-25(8-10-44)43-31-29-14-27(15-36(37,38)39)50-32(29)42-22-41-31)5-6-30-28(23)13-26(16-40)47(30)12-11-45-18-35(19-45)20-46(21-35)33(48)49-34(2,3)4/h5-6,13-14,22,25H,7-12,15,17-21H2,1-4H3,(H,41,42,43)
InChIKeyCXBYMUSMIJVNAB-UHFFFAOYSA-N
MW708.86 g/mol
LogP6.56
Rot. Bonds8

About tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 118950533) has the molecular formula C36H43F3N8O2S and a molecular weight of 708.86 g/mol. Its IUPAC name is tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID118950533
Molecular FormulaC36H43F3N8O2S
Molecular Weight708.86 g/mol
Exact Mass708.32
IUPAC Nametert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CC2(C1)CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C36H43F3N8O2S/c1-23-24(17-44-9-7-25(8-10-44)43-31-29-14-27(15-36(37,38)39)50-32(29)42-22-41-31)5-6-30-28(23)13-26(16-40)47(30)12-11-45-18-35(19-45)20-46(21-35)33(48)49-34(2,3)4/h5-6,13-14,22,25H,7-12,15,17-21H2,1-4H3,(H,41,42,43)
InChIKeyCXBYMUSMIJVNAB-UHFFFAOYSA-N
XLogP6.56
TPSA102.55 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 118950533) is tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CC2(C1)CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is CXBYMUSMIJVNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43F3N8O2S/c1-23-24(17-44-9-7-25(8-10-44)43-31-29-14-27(15-36(37,38)39)50-32(29)42-22-41-31)5-6-30-28(23)13-26(16-40)47(30)12-11-45-18-35(19-45)20-46(21-35)33(48)49-34(2,3)4/h5-6,13-14,22,25H,7-12,15,17-21H2,1-4H3,(H,41,42,43).
What are the key properties of tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 708.86 g/mol, XLogP of 6.56, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[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]ethyl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 118950533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).