1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

C133H105F15N36O5 — CID 158860703

IUPAC1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2cnn(C)c2n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nc[nH]c12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nc[nH]c12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nc[nH]c12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2nc[nH]c12
InChIInChI=1S/C31H30F3N9O.C27H21F3N6O.3C25H18F3N7O/c1-19-5-8-23(15-25(19)39-29-26-28(37-18-36-26)40-27(41-29)21-4-3-9-35-16-21)38-30(44)20-6-7-22(24(14-20)31(32,33)34)17-43-12-10-42(2)11-13-43;1-16-8-9-18(23(37)12-17-5-3-7-20(11-17)27(28,29)30)13-22(16)33-26-34-24(19-6-4-10-31-14-19)21-15-32-36(2)25(21)35-26;2*1-14-7-8-18(32-24(36)15-4-2-6-17(10-15)25(26,27)28)11-19(14)33-23-20-22(31-13-30-20)34-21(35-23)16-5-3-9-29-12-16;1-14-5-6-18(32-24(36)16-3-2-4-17(11-16)25(26,27)28)12-19(14)33-23-20-22(31-13-30-20)34-21(35-23)15-7-9-29-10-8-15/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,38,44)(H2,36,37,39,40,41);3-11,13-15H,12H2,1-2H3,(H,33,34,35);3*2-13H,1H3,(H,32,36)(H2,30,31,33,34,35)
InChIKeyJAPQHMFZVPZAGS-UHFFFAOYSA-N
MW2572.52 g/mol
LogP28.62
Rot. Bonds28

About 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide

1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 158860703) has the molecular formula C133H105F15N36O5 and a molecular weight of 2572.52 g/mol. Its IUPAC name is 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
PubChem CID158860703
Molecular FormulaC133H105F15N36O5
Molecular Weight2572.52 g/mol
Exact Mass2570.88
IUPAC Name1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2cnn(C)c2n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nc[nH]c12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nc[nH]c12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nc[nH]c12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2nc[nH]c12
InChIInChI=1S/C31H30F3N9O.C27H21F3N6O.3C25H18F3N7O/c1-19-5-8-23(15-25(19)39-29-26-28(37-18-36-26)40-27(41-29)21-4-3-9-35-16-21)38-30(44)20-6-7-22(24(14-20)31(32,33)34)17-43-12-10-42(2)11-13-43;1-16-8-9-18(23(37)12-17-5-3-7-20(11-17)27(28,29)30)13-22(16)33-26-34-24(19-6-4-10-31-14-19)21-15-32-36(2)25(21)35-26;2*1-14-7-8-18(32-24(36)15-4-2-6-17(10-15)25(26,27)28)11-19(14)33-23-20-22(31-13-30-20)34-21(35-23)16-5-3-9-29-12-16;1-14-5-6-18(32-24(36)16-3-2-4-17(11-16)25(26,27)28)12-19(14)33-23-20-22(31-13-30-20)34-21(35-23)15-7-9-29-10-8-15/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,38,44)(H2,36,37,39,40,41);3-11,13-15H,12H2,1-2H3,(H,33,34,35);3*2-13H,1H3,(H,32,36)(H2,30,31,33,34,35)
InChIKeyJAPQHMFZVPZAGS-UHFFFAOYSA-N
XLogP28.62
TPSA525.99 Ų
H-Bond Donors13
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms189
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002572.52
LogP ≤ 528.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1033

Analyze 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide with MolForge

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Related Compounds

CID 71451817
CID 71451817
4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]-N-[4-(pyrrolidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]benzamide
CID 71453639
N-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-4-methyl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71453675
4-methyl-N-[4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71455406
4-ethyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71457181
4-methyl-N-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71459004
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-propan-2-yl-3-[4-(1H-pyrazolo[3,4-b]pyridin-5-yl)triazol-1-yl]benzamide
CID 71460846
US20240025884, Example 434
CID 170672765
US20240025884, Example 426
CID 170672791
US20240025884, Example 423
CID 170672808
US20240025884, Example 436
CID 170672819
US20240025884, Example 412
CID 170672873

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide (CID 158860703) is 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)c2cnn(C)c2n1.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nc[nH]c12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nc[nH]c12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nc[nH]c12.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2nc[nH]c12.
What is the InChIKey of 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is JAPQHMFZVPZAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N9O.C27H21F3N6O.3C25H18F3N7O/c1-19-5-8-23(15-25(19)39-29-26-28(37-18-36-26)40-27(41-29)21-4-3-9-35-16-21)38-30(44)20-6-7-22(24(14-20)31(32,33)34)17-43-12-10-42(2)11-13-43;1-16-8-9-18(23(37)12-17-5-3-7-20(11-17)27(28,29)30)13-22(16)33-26-34-24(19-6-4-10-31-14-19)21-15-32-36(2)25(21)35-26;2*1-14-7-8-18(32-24(36)15-4-2-6-17(10-15)25(26,27)28)11-19(14)33-23-20-22(31-13-30-20)34-21(35-23)16-5-3-9-29-12-16;1-14-5-6-18(32-24(36)16-3-2-4-17(11-16)25(26,27)28)12-19(14)33-23-20-22(31-13-30-20)34-21(35-23)15-7-9-29-10-8-15/h3-9,14-16,18H,10-13,17H2,1-2H3,(H,38,44)(H2,36,37,39,40,41);3-11,13-15H,12H2,1-2H3,(H,33,34,35);3*2-13H,1H3,(H,32,36)(H2,30,31,33,34,35).
What are the key properties of 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide?
1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 2572.52 g/mol, XLogP of 28.62, 28 rotatable bonds, 13 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-3-[(1-methyl-4-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide;bis(N-[4-methyl-3-[(2-pyridin-3-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide);N-[4-methyl-3-[(2-pyridin-4-yl-7H-purin-6-yl)amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 158860703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).