(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline

C52H60F6N12O4S — CID 160639674

IUPAC(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline
SMILESCC(C)N1CCN(c2ccc(N)cc2)CC1.CC(C)N1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1.CCS(=O)(=O)c1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1
InChIInChI=1S/C25H27F3N6O.C14H12F3N3O3S.C13H21N3/c1-16(2)33-11-13-34(14-12-33)18-9-7-17(8-10-18)31-24-30-15-20(23(29)32-24)22(35)19-5-3-4-6-21(19)25(26,27)28;1-2-24(22,23)13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17;1-11(2)15-7-9-16(10-8-15)13-5-3-12(14)4-6-13/h3-10,15-16H,11-14H2,1-2H3,(H3,29,30,31,32);3-7H,2H2,1H3,(H2,18,19,20);3-6,11H,7-10,14H2,1-2H3
InChIKeyRIZWSANBNOULMG-UHFFFAOYSA-N
MW1063.19 g/mol
LogP8.48
Rot. Bonds12

About (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline

(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline (PubChem CID 160639674) has the molecular formula C52H60F6N12O4S and a molecular weight of 1063.19 g/mol. Its IUPAC name is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline
PubChem CID160639674
Molecular FormulaC52H60F6N12O4S
Molecular Weight1063.19 g/mol
Exact Mass1062.45
IUPAC Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline
SMILESCC(C)N1CCN(c2ccc(N)cc2)CC1.CC(C)N1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1.CCS(=O)(=O)c1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1
InChIInChI=1S/C25H27F3N6O.C14H12F3N3O3S.C13H21N3/c1-16(2)33-11-13-34(14-12-33)18-9-7-17(8-10-18)31-24-30-15-20(23(29)32-24)22(35)19-5-3-4-6-21(19)25(26,27)28;1-2-24(22,23)13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17;1-11(2)15-7-9-16(10-8-15)13-5-3-12(14)4-6-13/h3-10,15-16H,11-14H2,1-2H3,(H3,29,30,31,32);3-7H,2H2,1H3,(H2,18,19,20);3-6,11H,7-10,14H2,1-2H3
InChIKeyRIZWSANBNOULMG-UHFFFAOYSA-N
XLogP8.48
TPSA222.89 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.19
LogP ≤ 58.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline?
The IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline (CID 160639674) is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline.
What is the SMILES notation for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline?
The canonical SMILES for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline is CC(C)N1CCN(c2ccc(N)cc2)CC1.CC(C)N1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1.CCS(=O)(=O)c1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.
What is the InChIKey of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline?
The InChIKey is RIZWSANBNOULMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O.C14H12F3N3O3S.C13H21N3/c1-16(2)33-11-13-34(14-12-33)18-9-7-17(8-10-18)31-24-30-15-20(23(29)32-24)22(35)19-5-3-4-6-21(19)25(26,27)28;1-2-24(22,23)13-19-7-9(12(18)20-13)11(21)8-5-3-4-6-10(8)14(15,16)17;1-11(2)15-7-9-16(10-8-15)13-5-3-12(14)4-6-13/h3-10,15-16H,11-14H2,1-2H3,(H3,29,30,31,32);3-7H,2H2,1H3,(H2,18,19,20);3-6,11H,7-10,14H2,1-2H3.
What are the key properties of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline?
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline has a molecular weight of 1063.19 g/mol, XLogP of 8.48, 12 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-propan-2-ylpiperazin-1-yl)aniline is sourced from PubChem (CID 160639674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).