4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

C18H20F3N5S2 — CID 90453128

IUPAC4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2C[C@@H]3C[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)S1
InChIInChI=1S/C18H20F3N5S2/c1-17(2)8-22-16(28-17)26-7-10-3-11(26)6-25(10)14-13-4-12(5-18(19,20)21)27-15(13)24-9-23-14/h4,9-11H,3,5-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyBAIBRJLJXAWTLX-QWRGUYRKSA-N
MW427.52 g/mol
LogP3.94
Rot. Bonds2

About 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine

4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (PubChem CID 90453128) has the molecular formula C18H20F3N5S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
PubChem CID90453128
Molecular FormulaC18H20F3N5S2
Molecular Weight427.52 g/mol
Exact Mass427.11
IUPAC Name4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine
SMILESCC1(C)CN=C(N2C[C@@H]3C[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)S1
InChIInChI=1S/C18H20F3N5S2/c1-17(2)8-22-16(28-17)26-7-10-3-11(26)6-25(10)14-13-4-12(5-18(19,20)21)27-15(13)24-9-23-14/h4,9-11H,3,5-8H2,1-2H3/t10-,11-/m0/s1
InChIKeyBAIBRJLJXAWTLX-QWRGUYRKSA-N
XLogP3.94
TPSA44.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-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-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine (CID 90453128) is 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is CC1(C)CN=C(N2C[C@@H]3C[C@H]2CN3c2ncnc3sc(CC(F)(F)F)cc23)S1.
What is the InChIKey of 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is BAIBRJLJXAWTLX-QWRGUYRKSA-N. The full InChI is InChI=1S/C18H20F3N5S2/c1-17(2)8-22-16(28-17)26-7-10-3-11(26)6-25(10)14-13-4-12(5-18(19,20)21)27-15(13)24-9-23-14/h4,9-11H,3,5-8H2,1-2H3/t10-,11-/m0/s1.
What are the key properties of 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine has a molecular weight of 427.52 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 90453128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).