4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C19H22F3N5S2 — CID 86297265

IUPAC4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2CC3CCC2CN3c2ncnc3sc(CC(F)(F)F)cc23)S1
InChIInChI=1S/C19H22F3N5S2/c1-18(2)9-23-17(29-18)27-8-11-3-4-12(27)7-26(11)15-14-5-13(6-19(20,21)22)28-16(14)25-10-24-15/h5,10-12H,3-4,6-9H2,1-2H3
InChIKeyUCMQDJGSXJEGJS-UHFFFAOYSA-N
MW441.55 g/mol
LogP4.33
Rot. Bonds2

About 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 86297265) has the molecular formula C19H22F3N5S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID86297265
Molecular FormulaC19H22F3N5S2
Molecular Weight441.55 g/mol
Exact Mass441.13
IUPAC Name4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2CC3CCC2CN3c2ncnc3sc(CC(F)(F)F)cc23)S1
InChIInChI=1S/C19H22F3N5S2/c1-18(2)9-23-17(29-18)27-8-11-3-4-12(27)7-26(11)15-14-5-13(6-19(20,21)22)28-16(14)25-10-24-15/h5,10-12H,3-4,6-9H2,1-2H3
InChIKeyUCMQDJGSXJEGJS-UHFFFAOYSA-N
XLogP4.33
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.55
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 86297265) is 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC1(C)CN=C(N2CC3CCC2CN3c2ncnc3sc(CC(F)(F)F)cc23)S1.
What is the InChIKey of 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is UCMQDJGSXJEGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5S2/c1-18(2)9-23-17(29-18)27-8-11-3-4-12(27)7-26(11)15-14-5-13(6-19(20,21)22)28-16(14)25-10-24-15/h5,10-12H,3-4,6-9H2,1-2H3.
What are the key properties of 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 441.55 g/mol, XLogP of 4.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 86297265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).