2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole

C28H31F3N6OS — CID 134229989

IUPAC2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCCCCc1nnc(-c2ccc(CN3CCC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)o1
InChIInChI=1S/C28H31F3N6OS/c1-2-3-4-23-34-35-25(38-23)20-7-5-19(6-8-20)15-36-11-9-27(16-36)10-12-37(17-27)24-22-13-21(14-28(29,30)31)39-26(22)33-18-32-24/h5-8,13,18H,2-4,9-12,14-17H2,1H3
InChIKeyZUCMYHZYKQYILE-UHFFFAOYSA-N
MW556.66 g/mol
LogP6.29
Rot. Bonds8

About 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole

2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 134229989) has the molecular formula C28H31F3N6OS and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID134229989
Molecular FormulaC28H31F3N6OS
Molecular Weight556.66 g/mol
Exact Mass556.22
IUPAC Name2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCCCCc1nnc(-c2ccc(CN3CCC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)o1
InChIInChI=1S/C28H31F3N6OS/c1-2-3-4-23-34-35-25(38-23)20-7-5-19(6-8-20)15-36-11-9-27(16-36)10-12-37(17-27)24-22-13-21(14-28(29,30)31)39-26(22)33-18-32-24/h5-8,13,18H,2-4,9-12,14-17H2,1H3
InChIKeyZUCMYHZYKQYILE-UHFFFAOYSA-N
XLogP6.29
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 134229989) is 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole is CCCCc1nnc(-c2ccc(CN3CCC4(CCN(c5ncnc6sc(CC(F)(F)F)cc56)C4)C3)cc2)o1.
What is the InChIKey of 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is ZUCMYHZYKQYILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6OS/c1-2-3-4-23-34-35-25(38-23)20-7-5-19(6-8-20)15-36-11-9-27(16-36)10-12-37(17-27)24-22-13-21(14-28(29,30)31)39-26(22)33-18-32-24/h5-8,13,18H,2-4,9-12,14-17H2,1H3.
What are the key properties of 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 556.66 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2,7-diazaspiro[4.4]nonan-7-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 134229989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).