4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile

C24H20FN7S2 — CID 145171464

IUPAC4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(-c3nccs3)nc(N3CCN(Sc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C24H20FN7S2/c25-18-3-7-20(8-4-18)34-32-12-10-31(11-13-32)24-29-21(23-27-9-14-33-23)15-22(30-24)28-19-5-1-17(16-26)2-6-19/h1-9,14-15H,10-13H2,(H,28,29,30)
InChIKeyZHDQTWPXIIYYDC-UHFFFAOYSA-N
MW489.61 g/mol
LogP5.18
Rot. Bonds6

About 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile

4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 145171464) has the molecular formula C24H20FN7S2 and a molecular weight of 489.61 g/mol. Its IUPAC name is 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID145171464
Molecular FormulaC24H20FN7S2
Molecular Weight489.61 g/mol
Exact Mass489.12
IUPAC Name4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Nc2cc(-c3nccs3)nc(N3CCN(Sc4ccc(F)cc4)CC3)n2)cc1
InChIInChI=1S/C24H20FN7S2/c25-18-3-7-20(8-4-18)34-32-12-10-31(11-13-32)24-29-21(23-27-9-14-33-23)15-22(30-24)28-19-5-1-17(16-26)2-6-19/h1-9,14-15H,10-13H2,(H,28,29,30)
InChIKeyZHDQTWPXIIYYDC-UHFFFAOYSA-N
XLogP5.18
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.61
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile (CID 145171464) is 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Nc2cc(-c3nccs3)nc(N3CCN(Sc4ccc(F)cc4)CC3)n2)cc1.
What is the InChIKey of 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is ZHDQTWPXIIYYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN7S2/c25-18-3-7-20(8-4-18)34-32-12-10-31(11-13-32)24-29-21(23-27-9-14-33-23)15-22(30-24)28-19-5-1-17(16-26)2-6-19/h1-9,14-15H,10-13H2,(H,28,29,30).
What are the key properties of 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile?
4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 489.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(4-fluorophenyl)sulfanylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 145171464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).