7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine

C24H25FN6O2S2 — CID 66758300

IUPAC7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
SMILESNc1nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1
InChIInChI=1S/C24H25FN6O2S2/c25-19-9-6-17(7-10-19)8-11-20-27-21-22(28-24(26)29-23(21)34-20)30-12-14-31(15-13-30)35(32,33)16-18-4-2-1-3-5-18/h1-7,9-10H,8,11-16H2,(H2,26,28,29)
InChIKeyWEWKDLATYYFPLJ-UHFFFAOYSA-N
MW512.64 g/mol
LogP3.24
Rot. Bonds7

About 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine

7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine (PubChem CID 66758300) has the molecular formula C24H25FN6O2S2 and a molecular weight of 512.64 g/mol. Its IUPAC name is 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
PubChem CID66758300
Molecular FormulaC24H25FN6O2S2
Molecular Weight512.64 g/mol
Exact Mass512.15
IUPAC Name7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
SMILESNc1nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1
InChIInChI=1S/C24H25FN6O2S2/c25-19-9-6-17(7-10-19)8-11-20-27-21-22(28-24(26)29-23(21)34-20)30-12-14-31(15-13-30)35(32,33)16-18-4-2-1-3-5-18/h1-7,9-10H,8,11-16H2,(H2,26,28,29)
InChIKeyWEWKDLATYYFPLJ-UHFFFAOYSA-N
XLogP3.24
TPSA105.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.64
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
The IUPAC name of 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine (CID 66758300) is 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine.
What is the SMILES notation for 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
The canonical SMILES for 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine is Nc1nc(N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c2nc(CCc3ccc(F)cc3)sc2n1.
What is the InChIKey of 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
The InChIKey is WEWKDLATYYFPLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O2S2/c25-19-9-6-17(7-10-19)8-11-20-27-21-22(28-24(26)29-23(21)34-20)30-12-14-31(15-13-30)35(32,33)16-18-4-2-1-3-5-18/h1-7,9-10H,8,11-16H2,(H2,26,28,29).
What are the key properties of 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine has a molecular weight of 512.64 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylsulfonylpiperazin-1-yl)-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine is sourced from PubChem (CID 66758300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).