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

C20H25FN6S — CID 46916423

IUPAC2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
SMILESCCCCCN1CCN(c2nc(N)nc3sc(-c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C20H25FN6S/c1-2-3-4-9-26-10-12-27(13-11-26)17-16-19(25-20(22)24-17)28-18(23-16)14-5-7-15(21)8-6-14/h5-8H,2-4,9-13H2,1H3,(H2,22,24,25)
InChIKeyVMNXWHGGIWMLBQ-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.79
Rot. Bonds6

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

2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine (PubChem CID 46916423) has the molecular formula C20H25FN6S and a molecular weight of 400.53 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine.

Molecular Properties

Compound Name2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
PubChem CID46916423
Molecular FormulaC20H25FN6S
Molecular Weight400.53 g/mol
Exact Mass400.18
IUPAC Name2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
SMILESCCCCCN1CCN(c2nc(N)nc3sc(-c4ccc(F)cc4)nc23)CC1
InChIInChI=1S/C20H25FN6S/c1-2-3-4-9-26-10-12-27(13-11-26)17-16-19(25-20(22)24-17)28-18(23-16)14-5-7-15(21)8-6-14/h5-8H,2-4,9-13H2,1H3,(H2,22,24,25)
InChIKeyVMNXWHGGIWMLBQ-UHFFFAOYSA-N
XLogP3.79
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
The IUPAC name of 2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine (CID 46916423) is 2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine.
What is the SMILES notation for 2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
The canonical SMILES for 2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine is CCCCCN1CCN(c2nc(N)nc3sc(-c4ccc(F)cc4)nc23)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
The InChIKey is VMNXWHGGIWMLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6S/c1-2-3-4-9-26-10-12-27(13-11-26)17-16-19(25-20(22)24-17)28-18(23-16)14-5-7-15(21)8-6-14/h5-8H,2-4,9-13H2,1H3,(H2,22,24,25).
What are the key properties of 2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine?
2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine has a molecular weight of 400.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-7-(4-pentylpiperazin-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-5-amine is sourced from PubChem (CID 46916423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).