tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate

C22H27FN6O2S — CID 46916848

IUPACtert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(N)nc3sc(CCc4ccc(F)cc4)nc23)C1
InChIInChI=1S/C22H27FN6O2S/c1-22(2,3)31-21(30)29-11-10-15(12-29)25-18-17-19(28-20(24)27-18)32-16(26-17)9-6-13-4-7-14(23)8-5-13/h4-5,7-8,15H,6,9-12H2,1-3H3,(H3,24,25,27,28)/t15-/m0/s1
InChIKeyWNJOQYYEHQVKSI-HNNXBMFYSA-N
MW458.56 g/mol
LogP4.01
Rot. Bonds5

About tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 46916848) has the molecular formula C22H27FN6O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate
PubChem CID46916848
Molecular FormulaC22H27FN6O2S
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Nametert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2nc(N)nc3sc(CCc4ccc(F)cc4)nc23)C1
InChIInChI=1S/C22H27FN6O2S/c1-22(2,3)31-21(30)29-11-10-15(12-29)25-18-17-19(28-20(24)27-18)32-16(26-17)9-6-13-4-7-14(23)8-5-13/h4-5,7-8,15H,6,9-12H2,1-3H3,(H3,24,25,27,28)/t15-/m0/s1
InChIKeyWNJOQYYEHQVKSI-HNNXBMFYSA-N
XLogP4.01
TPSA106.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate (CID 46916848) is tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Nc2nc(N)nc3sc(CCc4ccc(F)cc4)nc23)C1.
What is the InChIKey of tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is WNJOQYYEHQVKSI-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27FN6O2S/c1-22(2,3)31-21(30)29-11-10-15(12-29)25-18-17-19(28-20(24)27-18)32-16(26-17)9-6-13-4-7-14(23)8-5-13/h4-5,7-8,15H,6,9-12H2,1-3H3,(H3,24,25,27,28)/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 4.01, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 46916848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).