6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine

C23H22F4N8S — CID 145171483

About 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine

6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine (PubChem CID 145171483) has the molecular formula C23H22F4N8S and a molecular weight of 518.54 g/mol. Its IUPAC name is 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine
• PubChem CID: 145171483
• Molecular Formula: C23H22F4N8S
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.16
• IUPAC Name: 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine
• SMILES: Fc1ccc(Nc2cc(N3C=NNC3)nc(N3CCN(Sc4ccc(C(F)(F)F)cc4)CC3)n2)cc1
• InChI: InChI=1S/C23H22F4N8S/c24-17-3-5-18(6-4-17)30-20-13-21(34-14-28-29-15-34)32-22(31-20)33-9-11-35(12-10-33)36-19-7-1-16(2-8-19)23(25,26)27/h1-8,13-14,29H,9-12,15H2,(H,30,31,32)
• InChIKey: ZDBXWEODRHKMQE-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 71.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine?

The IUPAC name of 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine (CID 145171483) is 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine is Fc1ccc(Nc2cc(N3C=NNC3)nc(N3CCN(Sc4ccc(C(F)(F)F)cc4)CC3)n2)cc1.

What is the InChIKey of 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine?

The InChIKey is ZDBXWEODRHKMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N8S/c24-17-3-5-18(6-4-17)30-20-13-21(34-14-28-29-15-34)32-22(31-20)33-9-11-35(12-10-33)36-19-7-1-16(2-8-19)23(25,26)27/h1-8,13-14,29H,9-12,15H2,(H,30,31,32).

What are the key properties of 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine?

6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine has a molecular weight of 518.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,5-dihydro-1,2,4-triazol-4-yl)-N-(4-fluorophenyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfanylpiperazin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 145171483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).