4-[(1S,4S)-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 90453133

IUPAC4-[(1S,4S)-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(N2C[C@@H]3CC[C@H]2CN3c2ncnc3sc(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/t11-,12-/m0/s1
InChIKeyUCMQDJGSXJEGJS-RYUDHWBXSA-N
MW441.55 g/mol
LogP4.33
Rot. Bonds2

About 4-[(1S,4S)-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-[(1S,4S)-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 90453133) has the molecular formula C19H22F3N5S2 and a molecular weight of 441.55 g/mol. Its IUPAC name is 4-[(1S,4S)-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-[(1S,4S)-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 CID90453133
Molecular FormulaC19H22F3N5S2
Molecular Weight441.55 g/mol
Exact Mass441.13
IUPAC Name4-[(1S,4S)-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(N2C[C@@H]3CC[C@H]2CN3c2ncnc3sc(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/t11-,12-/m0/s1
InChIKeyUCMQDJGSXJEGJS-RYUDHWBXSA-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-[(1S,4S)-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-[(1S,4S)-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-[(1S,4S)-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 90453133) is 4-[(1S,4S)-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-[(1S,4S)-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-[(1S,4S)-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(N2C[C@@H]3CC[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[2.2.2]octan-2-yl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine?
The InChIKey is UCMQDJGSXJEGJS-RYUDHWBXSA-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/t11-,12-/m0/s1.
What are the key properties of 4-[(1S,4S)-5-(5,5-dimethyl-4H-1,3-thiazol-2-yl)-2,5-diazabicyclo[2.2.2]octan-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[2.2.2]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-[(1S,4S)-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 90453133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).