2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine) — IUPAC name, SMILES, InChIKey & properties

Name: 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine) — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine)

2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine) (PubChem CID 158926402) has the molecular formula C122H119F5N30O11S10 and a molecular weight of 2597.15 g/mol. Its IUPAC name is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine).

Molecular Properties

Compound Name	2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine)
PubChem CID	158926402
Molecular Formula	C122H119F5N30O11S10
Molecular Weight	2597.15 g/mol
Exact Mass	2594.68
IUPAC Name	2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine)
SMILES	CCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4nccs4)n3)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4nccs4)n3)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4nccs4)n3)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4nccs4)n3)CC2)cc1.O=S(=O)(c1ccccc1)N1CCN(c2nc(Nc3ccc(F)cc3)cc(-c3nccs3)n2)CC1
InChI	InChI=1S/C27H29FN6O3S2.3C24H23FN6O2S2.C23H21FN6O2S2/c1-2-3-17-37-22-8-10-23(11-9-22)39(35,36)34-15-13-33(14-16-34)27-31-24(26-29-12-18-38-26)19-25(32-27)30-21-6-4-20(28)5-7-21;31-17-2-8-20(9-3-17)35(32,33)31-13-11-30(12-14-31)24-28-21(23-26-10-15-34-23)16-22(29-24)27-19-6-4-18(25)5-7-19;24-17-6-8-18(9-7-17)26-21-16-20(22-25-10-15-33-22)27-23(28-21)29-11-13-30(14-12-29)34(31,32)19-4-2-1-3-5-19/h4-12,18-19H,2-3,13-17H2,1H3,(H,30,31,32);32-10,15-16H,11-14H2,1H3,(H,27,28,29);1-10,15-16H,11-14H2,(H,26,27,28)
InChIKey	JIMOQJYWQWFLJP-UHFFFAOYSA-N
XLogP	22.07
TPSA	465.83 Å²
H-Bond Donors	5
H-Bond Acceptors	41
Rotatable Bonds	34
Heavy Atoms	178
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2597.15
LogP ≤ 5	22.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Analyze 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine)?

The IUPAC name of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine) (CID 158926402) is 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine).

What is the SMILES notation for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine)?

The canonical SMILES for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine) is CCCCOc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4nccs4)n3)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4nccs4)n3)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4nccs4)n3)CC2)cc1.Cc1ccc(S(=O)(=O)N2CCN(c3nc(Nc4ccc(F)cc4)cc(-c4nccs4)n3)CC2)cc1.O=S(=O)(c1ccccc1)N1CCN(c2nc(Nc3ccc(F)cc3)cc(-c3nccs3)n2)CC1.

What is the InChIKey of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine)?

The InChIKey is JIMOQJYWQWFLJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3S2.3C24H23FN6O2S2.C23H21FN6O2S2/c1-2-3-17-37-22-8-10-23(11-9-22)39(35,36)34-15-13-33(14-16-34)27-31-24(26-29-12-18-38-26)19-25(32-27)30-21-6-4-20(28)5-7-21;3*1-17-2-8-20(9-3-17)35(32,33)31-13-11-30(12-14-31)24-28-21(23-26-10-15-34-23)16-22(29-24)27-19-6-4-18(25)5-7-19;24-17-6-8-18(9-7-17)26-21-16-20(22-25-10-15-33-22)27-23(28-21)29-11-13-30(14-12-29)34(31,32)19-4-2-1-3-5-19/h4-12,18-19H,2-3,13-17H2,1H3,(H,30,31,32);3*2-10,15-16H,11-14H2,1H3,(H,27,28,29);1-10,15-16H,11-14H2,(H,26,27,28).

What are the key properties of 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine)?

Where does this data come from?

All data for 2-[4-(benzenesulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;2-[4-(4-butoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-fluorophenyl)-6-(1,3-thiazol-2-yl)pyrimidin-4-amine;tris(N-(4-fluorophenyl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-4-amine) is sourced from PubChem (CID 158926402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).