1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone

C23H21FN6O2S — CID 50941963

IUPAC1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C23H21FN6O2S/c24-16-8-6-15(7-9-16)21-26-19-20(27-23(25)28-22(19)33-21)30-12-10-29(11-13-30)18(31)14-32-17-4-2-1-3-5-17/h1-9H,10-14H2,(H2,25,27,28)
InChIKeyGGNKZXNKCNEDBD-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.20
Rot. Bonds5

About 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 50941963) has the molecular formula C23H21FN6O2S and a molecular weight of 464.53 g/mol. Its IUPAC name is 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID50941963
Molecular FormulaC23H21FN6O2S
Molecular Weight464.53 g/mol
Exact Mass464.14
IUPAC Name1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C23H21FN6O2S/c24-16-8-6-15(7-9-16)21-26-19-20(27-23(25)28-22(19)33-21)30-12-10-29(11-13-30)18(31)14-32-17-4-2-1-3-5-17/h1-9H,10-14H2,(H2,25,27,28)
InChIKeyGGNKZXNKCNEDBD-UHFFFAOYSA-N
XLogP3.20
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone (CID 50941963) is 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone is Nc1nc(N2CCN(C(=O)COc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1.
What is the InChIKey of 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is GGNKZXNKCNEDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O2S/c24-16-8-6-15(7-9-16)21-26-19-20(27-23(25)28-22(19)33-21)30-12-10-29(11-13-30)18(31)14-32-17-4-2-1-3-5-17/h1-9H,10-14H2,(H2,25,27,28).
What are the key properties of 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 464.53 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 50941963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).