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

C22H21FN6S — CID 46916425

IUPAC7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
SMILESNc1nc(N2CCN(Cc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C22H21FN6S/c23-17-8-6-16(7-9-17)20-25-18-19(26-22(24)27-21(18)30-20)29-12-10-28(11-13-29)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,24,26,27)
InChIKeySHDNTOJIAPVOQC-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.80
Rot. Bonds4

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

7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine (PubChem CID 46916425) has the molecular formula C22H21FN6S and a molecular weight of 420.52 g/mol. Its IUPAC name is 7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine.

Molecular Properties

Compound Name7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
PubChem CID46916425
Molecular FormulaC22H21FN6S
Molecular Weight420.52 g/mol
Exact Mass420.15
IUPAC Name7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
SMILESNc1nc(N2CCN(Cc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1
InChIInChI=1S/C22H21FN6S/c23-17-8-6-16(7-9-17)20-25-18-19(26-22(24)27-21(18)30-20)29-12-10-28(11-13-29)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,24,26,27)
InChIKeySHDNTOJIAPVOQC-UHFFFAOYSA-N
XLogP3.80
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
The IUPAC name of 7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine (CID 46916425) is 7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine.
What is the SMILES notation for 7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
The canonical SMILES for 7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine is Nc1nc(N2CCN(Cc3ccccc3)CC2)c2nc(-c3ccc(F)cc3)sc2n1.
What is the InChIKey of 7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
The InChIKey is SHDNTOJIAPVOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN6S/c23-17-8-6-16(7-9-17)20-25-18-19(26-22(24)27-21(18)30-20)29-12-10-28(11-13-29)14-15-4-2-1-3-5-15/h1-9H,10-14H2,(H2,24,26,27).
What are the key properties of 7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine has a molecular weight of 420.52 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-benzylpiperazin-1-yl)-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine is sourced from PubChem (CID 46916425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).