N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide

C86H84F4N18O9S3 — CID 160586713

IUPACN-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)cc3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)c5ccccc5C)CC4)cc3)n2)cc1
InChIInChI=1S/C29H27F3N6O3S.C29H30N6O3S.C28H27FN6O3S/c1-20(39)34-23-7-5-21(6-8-23)27-13-14-33-28(36-27)35-24-9-11-25(12-10-24)37-15-17-38(18-16-37)42(40,41)26-4-2-3-22(19-26)29(30,31)32;1-21-5-3-4-6-28(21)39(37,38)35-19-17-34(18-20-35)26-13-11-25(12-14-26)32-29-30-16-15-27(33-29)23-7-9-24(10-8-23)31-22(2)36;1-20(36)31-23-7-5-21(6-8-23)27-13-14-30-28(33-27)32-24-9-11-25(12-10-24)34-15-17-35(18-16-34)39(37,38)26-4-2-3-22(29)19-26/h2-14,19H,15-18H2,1H3,(H,34,39)(H,33,35,36);3-16H,17-20H2,1-2H3,(H,31,36)(H,30,32,33);2-14,19H,15-18H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyRCMHPGKPJXSSMJ-UHFFFAOYSA-N
MW1685.93 g/mol
LogP14.54
Rot. Bonds21

About N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide

N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 160586713) has the molecular formula C86H84F4N18O9S3 and a molecular weight of 1685.93 g/mol. Its IUPAC name is N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
PubChem CID160586713
Molecular FormulaC86H84F4N18O9S3
Molecular Weight1685.93 g/mol
Exact Mass1684.58
IUPAC NameN-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)cc3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)c5ccccc5C)CC4)cc3)n2)cc1
InChIInChI=1S/C29H27F3N6O3S.C29H30N6O3S.C28H27FN6O3S/c1-20(39)34-23-7-5-21(6-8-23)27-13-14-33-28(36-27)35-24-9-11-25(12-10-24)37-15-17-38(18-16-37)42(40,41)26-4-2-3-22(19-26)29(30,31)32;1-21-5-3-4-6-28(21)39(37,38)35-19-17-34(18-20-35)26-13-11-25(12-14-26)32-29-30-16-15-27(33-29)23-7-9-24(10-8-23)31-22(2)36;1-20(36)31-23-7-5-21(6-8-23)27-13-14-30-28(33-27)32-24-9-11-25(12-10-24)34-15-17-35(18-16-34)39(37,38)26-4-2-3-22(29)19-26/h2-14,19H,15-18H2,1H3,(H,34,39)(H,33,35,36);3-16H,17-20H2,1-2H3,(H,31,36)(H,30,32,33);2-14,19H,15-18H2,1H3,(H,31,36)(H,30,32,33)
InChIKeyRCMHPGKPJXSSMJ-UHFFFAOYSA-N
XLogP14.54
TPSA322.59 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001685.93
LogP ≤ 514.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide with MolForge

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Related Compounds

N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide
CID 24961227
N-[3-[4-(4-fluorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
CID 25004703
N-[4-[2-[4-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
CID 57990760
N-[4-[2-[4-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
CID 57991030
N-[4-[2-[4-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
CID 57991061
N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
CID 57991202
N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide
CID 57991431
N-[3-[4-(4-fluorophenyl)-6-(2-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylpropanamide
CID 67271863
3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 91039310
2-fluoro-N-(4-fluorophenyl)benzenesulfonamide;2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]acetamide
CID 118272124
N-[3-[4-(4-fluorophenyl)-6-(2-pyridin-2-ylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-5-yl]phenyl]sulfonylacetamide
CID 122436799
4-fluoro-3-[4-[4-methyl-6-[4-[2-[6-(4-methylanilino)-2-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]pyrimidin-4-yl]ethyl]anilino]pyrimidin-2-yl]piperazin-1-yl]sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 134411016

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide (CID 160586713) is N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)c5cccc(C(F)(F)F)c5)CC4)cc3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)c5cccc(F)c5)CC4)cc3)n2)cc1.CC(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(S(=O)(=O)c5ccccc5C)CC4)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?
The InChIKey is RCMHPGKPJXSSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3S.C29H30N6O3S.C28H27FN6O3S/c1-20(39)34-23-7-5-21(6-8-23)27-13-14-33-28(36-27)35-24-9-11-25(12-10-24)37-15-17-38(18-16-37)42(40,41)26-4-2-3-22(19-26)29(30,31)32;1-21-5-3-4-6-28(21)39(37,38)35-19-17-34(18-20-35)26-13-11-25(12-14-26)32-29-30-16-15-27(33-29)23-7-9-24(10-8-23)31-22(2)36;1-20(36)31-23-7-5-21(6-8-23)27-13-14-30-28(33-27)32-24-9-11-25(12-10-24)34-15-17-35(18-16-34)39(37,38)26-4-2-3-22(29)19-26/h2-14,19H,15-18H2,1H3,(H,34,39)(H,33,35,36);3-16H,17-20H2,1-2H3,(H,31,36)(H,30,32,33);2-14,19H,15-18H2,1H3,(H,31,36)(H,30,32,33).
What are the key properties of N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide?
N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 1685.93 g/mol, XLogP of 14.54, 21 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide;N-[4-[2-[4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]anilino]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 160586713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).