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

C24H23FN6O3S — CID 50941966

IUPAC1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)cc1
InChIInChI=1S/C24H23FN6O3S/c1-33-17-6-8-18(9-7-17)34-14-19(32)30-10-12-31(13-11-30)21-20-23(29-24(26)28-21)35-22(27-20)15-2-4-16(25)5-3-15/h2-9H,10-14H2,1H3,(H2,26,28,29)
InChIKeyWLDHICAHBAKWEB-UHFFFAOYSA-N
MW494.55 g/mol
LogP3.21
Rot. Bonds6

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

1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 50941966) has the molecular formula C24H23FN6O3S and a molecular weight of 494.55 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-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID50941966
Molecular FormulaC24H23FN6O3S
Molecular Weight494.55 g/mol
Exact Mass494.15
IUPAC Name1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)cc1
InChIInChI=1S/C24H23FN6O3S/c1-33-17-6-8-18(9-7-17)34-14-19(32)30-10-12-31(13-11-30)21-20-23(29-24(26)28-21)35-22(27-20)15-2-4-16(25)5-3-15/h2-9H,10-14H2,1H3,(H2,26,28,29)
InChIKeyWLDHICAHBAKWEB-UHFFFAOYSA-N
XLogP3.21
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 53.21
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-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 50941966) is 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
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-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCN(c3nc(N)nc4sc(-c5ccc(F)cc5)nc34)CC2)cc1.
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-(4-methoxyphenoxy)ethanone?
The InChIKey is WLDHICAHBAKWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O3S/c1-33-17-6-8-18(9-7-17)34-14-19(32)30-10-12-31(13-11-30)21-20-23(29-24(26)28-21)35-22(27-20)15-2-4-16(25)5-3-15/h2-9H,10-14H2,1H3,(H2,26,28,29).
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-(4-methoxyphenoxy)ethanone?
1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 494.55 g/mol, XLogP of 3.21, 6 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-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 50941966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).