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

C48H52F6N12O4S — CID 160759855

IUPAC(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline
SMILESCCS(=O)(=O)c1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1
InChIInChI=1S/C23H23F3N6O.C14H12F3N3O3S.C11H17N3/c1-31-10-12-32(13-11-31)16-8-6-15(7-9-16)29-22-28-14-18(21(27)30-22)20(33)17-4-2-3-5-19(17)23(24,25)26;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;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h2-9,14H,10-13H2,1H3,(H3,27,28,29,30);3-7H,2H2,1H3,(H2,18,19,20);2-5H,6-9,12H2,1H3
InChIKeyRXXMLWFAPMCDJR-UHFFFAOYSA-N
MW1007.08 g/mol
LogP6.93
Rot. Bonds10

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

(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline (PubChem CID 160759855) has the molecular formula C48H52F6N12O4S and a molecular weight of 1007.08 g/mol. Its IUPAC name is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline
PubChem CID160759855
Molecular FormulaC48H52F6N12O4S
Molecular Weight1007.08 g/mol
Exact Mass1006.39
IUPAC Name(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline
SMILESCCS(=O)(=O)c1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1
InChIInChI=1S/C23H23F3N6O.C14H12F3N3O3S.C11H17N3/c1-31-10-12-32(13-11-31)16-8-6-15(7-9-16)29-22-28-14-18(21(27)30-22)20(33)17-4-2-3-5-19(17)23(24,25)26;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;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h2-9,14H,10-13H2,1H3,(H3,27,28,29,30);3-7H,2H2,1H3,(H2,18,19,20);2-5H,6-9,12H2,1H3
InChIKeyRXXMLWFAPMCDJR-UHFFFAOYSA-N
XLogP6.93
TPSA222.89 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.08
LogP ≤ 56.93
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'}

Analyze (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline with MolForge

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Related Compounds

ethyl 4-(2-methylbenzoyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 71224293
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(trifluoromethyl)benzamide
CID 17444689
5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-[3-methyl-4-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;hydrochloride
CID 140518377
ethyl 2-[4-(4-methylpiperazin-1-yl)anilino]-4-(pyridine-4-carbonyl)pyrimidine-5-carboxylate
CID 71223935
ethyl 4-[3-(tert-butylsulfonylamino)anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 129046598
ethyl 4-[3-[[tert-butyl(dihydroxy)-λ4-sulfanyl]amino]anilino]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 145296677
1-[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]ethanone;1-(4-amino-2-methylsulfanylpyrimidin-5-yl)ethanone;1-(4-amino-2-methylsulfinylpyrimidin-5-yl)ethanone
CID 90731847
ethyl 4-[1-(2-chloroethyl)pyrazole-4-carbonyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxylate
CID 89388375
4-(3,3-difluorobutylamino)-N-(2,6-dimethylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 175467004
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 87266599
4-(cyclobutylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014961
5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide
CID 169085575

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline (CID 160759855) is (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline is CCS(=O)(=O)c1ncc(C(=O)c2ccccc2C(F)(F)F)c(N)n1.CN1CCN(c2ccc(N)cc2)CC1.CN1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1.
What is the InChIKey of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline?
The InChIKey is RXXMLWFAPMCDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O.C14H12F3N3O3S.C11H17N3/c1-31-10-12-32(13-11-31)16-8-6-15(7-9-16)29-22-28-14-18(21(27)30-22)20(33)17-4-2-3-5-19(17)23(24,25)26;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;1-13-6-8-14(9-7-13)11-4-2-10(12)3-5-11/h2-9,14H,10-13H2,1H3,(H3,27,28,29,30);3-7H,2H2,1H3,(H2,18,19,20);2-5H,6-9,12H2,1H3.
What are the key properties of (4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline?
(4-amino-2-ethylsulfonylpyrimidin-5-yl)-[2-(trifluoromethyl)phenyl]methanone;[4-amino-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline has a molecular weight of 1007.08 g/mol, XLogP of 6.93, 10 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-methylpiperazin-1-yl)anilino]pyrimidin-5-yl]-[2-(trifluoromethyl)phenyl]methanone;4-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 160759855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).