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

C24H22ClFN6O2S — CID 46916477

IUPAC1-[4-[5-amino-2-[(4-fluorophenyl)methyl]-[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(Cc3ccc(F)cc3)sc2n1
InChIInChI=1S/C24H22ClFN6O2S/c25-16-3-7-18(8-4-16)34-14-20(33)31-9-11-32(12-10-31)22-21-23(30-24(27)29-22)35-19(28-21)13-15-1-5-17(26)6-2-15/h1-8H,9-14H2,(H2,27,29,30)
InChIKeyAFPOCDSWTQIMCH-UHFFFAOYSA-N
MW513.00 g/mol
LogP3.78
Rot. Bonds6

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

1-[4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (PubChem CID 46916477) has the molecular formula C24H22ClFN6O2S and a molecular weight of 513.00 g/mol. Its IUPAC name is 1-[4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
PubChem CID46916477
Molecular FormulaC24H22ClFN6O2S
Molecular Weight513.00 g/mol
Exact Mass512.12
IUPAC Name1-[4-[5-amino-2-[(4-fluorophenyl)methyl]-[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(Cc3ccc(F)cc3)sc2n1
InChIInChI=1S/C24H22ClFN6O2S/c25-16-3-7-18(8-4-16)34-14-20(33)31-9-11-32(12-10-31)22-21-23(30-24(27)29-22)35-19(28-21)13-15-1-5-17(26)6-2-15/h1-8H,9-14H2,(H2,27,29,30)
InChIKeyAFPOCDSWTQIMCH-UHFFFAOYSA-N
XLogP3.78
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.00
LogP ≤ 53.78
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)methyl]-[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-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone (CID 46916477) is 1-[4-[5-amino-2-[(4-fluorophenyl)methyl]-[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-[(4-fluorophenyl)methyl]-[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-[(4-fluorophenyl)methyl]-[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(Cc3ccc(F)cc3)sc2n1.
What is the InChIKey of 1-[4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
The InChIKey is AFPOCDSWTQIMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN6O2S/c25-16-3-7-18(8-4-16)34-14-20(33)31-9-11-32(12-10-31)22-21-23(30-24(27)29-22)35-19(28-21)13-15-1-5-17(26)6-2-15/h1-8H,9-14H2,(H2,27,29,30).
What are the key properties of 1-[4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone?
1-[4-[5-amino-2-[(4-fluorophenyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone has a molecular weight of 513.00 g/mol, XLogP of 3.78, 6 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)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone is sourced from PubChem (CID 46916477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).