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

C22H20ClN7O2S — CID 50942248

IUPAC1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccccn3)sc2n1
InChIInChI=1S/C22H20ClN7O2S/c23-14-4-6-15(7-5-14)32-13-17(31)29-9-11-30(12-10-29)19-18-21(28-22(24)27-19)33-20(26-18)16-3-1-2-8-25-16/h1-8H,9-13H2,(H2,24,27,28)
InChIKeyCNLMRCWINTWWLY-UHFFFAOYSA-N
MW481.97 g/mol
LogP3.11
Rot. Bonds5

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

1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 50942248) has the molecular formula C22H20ClN7O2S and a molecular weight of 481.97 g/mol. Its IUPAC name is 1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID50942248
Molecular FormulaC22H20ClN7O2S
Molecular Weight481.97 g/mol
Exact Mass481.11
IUPAC Name1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
SMILESNc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccccn3)sc2n1
InChIInChI=1S/C22H20ClN7O2S/c23-14-4-6-15(7-5-14)32-13-17(31)29-9-11-30(12-10-29)19-18-21(28-22(24)27-19)33-20(26-18)16-3-1-2-8-25-16/h1-8H,9-13H2,(H2,24,27,28)
InChIKeyCNLMRCWINTWWLY-UHFFFAOYSA-N
XLogP3.11
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.97
LogP ≤ 53.11
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-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The IUPAC name of 1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 50942248) is 1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The canonical SMILES for 1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is Nc1nc(N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)c2nc(-c3ccccn3)sc2n1.
What is the InChIKey of 1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is CNLMRCWINTWWLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN7O2S/c23-14-4-6-15(7-5-14)32-13-17(31)29-9-11-30(12-10-29)19-18-21(28-22(24)27-19)33-20(26-18)16-3-1-2-8-25-16/h1-8H,9-13H2,(H2,24,27,28).
What are the key properties of 1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-(5-amino-2-pyridin-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 481.97 g/mol, XLogP of 3.11, 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-2-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 50942248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).