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

C20H23FN6O2S — CID 53319367

IUPACtert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3nc(N)nc(-c4ccc(F)cc4)c3s2)CC1
InChIInChI=1S/C20H23FN6O2S/c1-20(2,3)29-19(28)27-10-8-26(9-11-27)18-25-16-15(30-18)14(23-17(22)24-16)12-4-6-13(21)7-5-12/h4-7H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyUPYCRCXPDJONKN-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.53
Rot. Bonds2

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

tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 53319367) has the molecular formula C20H23FN6O2S and a molecular weight of 430.51 g/mol. Its IUPAC name is tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate
PubChem CID53319367
Molecular FormulaC20H23FN6O2S
Molecular Weight430.51 g/mol
Exact Mass430.16
IUPAC Nametert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2nc3nc(N)nc(-c4ccc(F)cc4)c3s2)CC1
InChIInChI=1S/C20H23FN6O2S/c1-20(2,3)29-19(28)27-10-8-26(9-11-27)18-25-16-15(30-18)14(23-17(22)24-16)12-4-6-13(21)7-5-12/h4-7H,8-11H2,1-3H3,(H2,22,23,24)
InChIKeyUPYCRCXPDJONKN-UHFFFAOYSA-N
XLogP3.53
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate (CID 53319367) is tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc3nc(N)nc(-c4ccc(F)cc4)c3s2)CC1.
What is the InChIKey of tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate?
The InChIKey is UPYCRCXPDJONKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2S/c1-20(2,3)29-19(28)27-10-8-26(9-11-27)18-25-16-15(30-18)14(23-17(22)24-16)12-4-6-13(21)7-5-12/h4-7H,8-11H2,1-3H3,(H2,22,23,24).
What are the key properties of tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 430.51 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-amino-7-(4-fluorophenyl)-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 53319367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).