1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

C22H20FN7O2S — CID 50942249

IUPAC1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3cccnc3)sc2n1
InChIInChI=1S/C22H20FN7O2S/c23-15-3-5-16(6-4-15)32-13-17(31)29-8-10-30(11-9-29)19-18-21(28-22(24)27-19)33-20(26-18)14-2-1-7-25-12-14/h1-7,12H,8-11,13H2,(H2,24,27,28)
InChIKeyLQDJVNXWAUMXGY-UHFFFAOYSA-N
MW465.51 g/mol
LogP2.60
Rot. Bonds5

About 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 50942249) has the molecular formula C22H20FN7O2S and a molecular weight of 465.51 g/mol. Its IUPAC name is 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID50942249
Molecular FormulaC22H20FN7O2S
Molecular Weight465.51 g/mol
Exact Mass465.14
IUPAC Name1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3cccnc3)sc2n1
InChIInChI=1S/C22H20FN7O2S/c23-15-3-5-16(6-4-15)32-13-17(31)29-8-10-30(11-9-29)19-18-21(28-22(24)27-19)33-20(26-18)14-2-1-7-25-12-14/h1-7,12H,8-11,13H2,(H2,24,27,28)
InChIKeyLQDJVNXWAUMXGY-UHFFFAOYSA-N
XLogP2.60
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 50942249) is 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)c2nc(-c3cccnc3)sc2n1.
What is the InChIKey of 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is LQDJVNXWAUMXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2S/c23-15-3-5-16(6-4-15)32-13-17(31)29-8-10-30(11-9-29)19-18-21(28-22(24)27-19)33-20(26-18)14-2-1-7-25-12-14/h1-7,12H,8-11,13H2,(H2,24,27,28).
What are the key properties of 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 465.51 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2-pyridin-3-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 50942249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).