3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine

C51H40BrF6N15O2 — CID 165056309

IUPAC3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cncnc2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br.Cn1ncc2c(N)nc(-c3cncnc3)nc21
InChIInChI=1S/C26H20F3N7O.C15H11BrF3NO.C10H9N7/c1-15-6-7-17(22(37)9-16-4-3-5-19(8-16)26(27,28)29)10-21(15)33-24-20-13-32-36(2)25(20)35-23(34-24)18-11-30-14-31-12-18;1-9-5-6-10(7-13(9)16)14(21)20-12-4-2-3-11(8-12)15(17,18)19;1-17-10-7(4-14-17)8(11)15-9(16-10)6-2-12-5-13-3-6/h3-8,10-14H,9H2,1-2H3,(H,33,34,35);2-8H,1H3,(H,20,21);2-5H,1H3,(H2,11,15,16)
InChIKeyQMEWACBAFRUXIC-UHFFFAOYSA-N
MW1088.88 g/mol
LogP10.75
Rot. Bonds9

About 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 165056309) has the molecular formula C51H40BrF6N15O2 and a molecular weight of 1088.88 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID165056309
Molecular FormulaC51H40BrF6N15O2
Molecular Weight1088.88 g/mol
Exact Mass1087.26
IUPAC Name3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cncnc2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br.Cn1ncc2c(N)nc(-c3cncnc3)nc21
InChIInChI=1S/C26H20F3N7O.C15H11BrF3NO.C10H9N7/c1-15-6-7-17(22(37)9-16-4-3-5-19(8-16)26(27,28)29)10-21(15)33-24-20-13-32-36(2)25(20)35-23(34-24)18-11-30-14-31-12-18;1-9-5-6-10(7-13(9)16)14(21)20-12-4-2-3-11(8-12)15(17,18)19;1-17-10-7(4-14-17)8(11)15-9(16-10)6-2-12-5-13-3-6/h3-8,10-14H,9H2,1-2H3,(H,33,34,35);2-8H,1H3,(H,20,21);2-5H,1H3,(H2,11,15,16)
InChIKeyQMEWACBAFRUXIC-UHFFFAOYSA-N
XLogP10.75
TPSA222.98 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001088.88
LogP ≤ 510.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

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Related Compounds

4-methyl-3-[(1-methyl-6-pyrimidin-5-yl-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-~{N}-[3-(trifluoromethyl)phenyl]benzamide
CID 138857897
N-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide
CID 169447966
4-methyl-3-[[1-[2-(4-methylpiperazin-1-yl)ethyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16747169
4-methyl-3-[[1-[3-(4-methylpiperazin-1-yl)propyl]-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16747220
3-bromo-N-[2-methyl-5-[6-[2-(trifluoromethyl)-3-pyridyl]imidazo[2,1-f]pyridazin-2-yl]phenyl]benzamide
CID 68089222
N-{3-[1-(4-Bromo-phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino]-4-methyl-phenyl}-3-trifluoromethyl-benzamide
CID 69174425
N-[[1-[3-[2-[4-(piperidin-4-ylcarbamoyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-5-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 143916039
4-[4-amino-1-[(2-bromophenyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 153529039
14-methyl-11-pyridin-3-yl-N-[3-(trifluoromethyl)phenyl]-8,10,12,14,15-pentazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaene-5-carboxamide
CID 154609069
N-[3-[[6-[(1,2-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-1-methylpyrazolo[3,4-d]pyrimidin-3-yl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide;N-[4-methyl-3-[[1-methyl-6-[(1-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrazolo[3,4-d]pyrimidin-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 157166632
4-[4-amino-1-[(6S)-6-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[4-amino-1-[(6R)-6-methylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 157572239
N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-1-(4-bromophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-2-[(4-fluorophenyl)methyl]-5-methylpyrazole-3-carboxamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide;N-[2-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2-methylpropyl]-6-oxoheptanamide
CID 158068141

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 165056309) is 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cncnc2)nc2c1cnn2C.Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Br.Cn1ncc2c(N)nc(-c3cncnc3)nc21.
What is the InChIKey of 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is QMEWACBAFRUXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O.C15H11BrF3NO.C10H9N7/c1-15-6-7-17(22(37)9-16-4-3-5-19(8-16)26(27,28)29)10-21(15)33-24-20-13-32-36(2)25(20)35-23(34-24)18-11-30-14-31-12-18;1-9-5-6-10(7-13(9)16)14(21)20-12-4-2-3-11(8-12)15(17,18)19;1-17-10-7(4-14-17)8(11)15-9(16-10)6-2-12-5-13-3-6/h3-8,10-14H,9H2,1-2H3,(H,33,34,35);2-8H,1H3,(H,20,21);2-5H,1H3,(H2,11,15,16).
What are the key properties of 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 1088.88 g/mol, XLogP of 10.75, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide;1-[4-methyl-3-[(1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;1-methyl-6-pyrimidin-5-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 165056309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).