N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

C127H94F15N31O8 — CID 157248494

IUPACN-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cn[nH]c2)nc2cc[nH]c12.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2cc[nH]c12.Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccoc2)nc2c1ncn2C.O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Nc2nc(-c3cccnc3)nc3cc[nH]c23)c1
InChIInChI=1S/C27H20F3N5O.C26H20F3N7O2.C25H19F3N6O3.C25H17F3N6O.C24H18F3N7O/c1-16-7-8-17(13-23(36)18-4-2-6-20(14-18)27(28,29)30)12-22(16)34-26-24-21(9-11-32-24)33-25(35-26)19-5-3-10-31-15-19;1-15-6-7-18(32-25(37)17-4-3-5-19(12-17)38-26(27,28)29)13-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)16-8-10-30-11-9-16;1-14-6-7-17(30-24(35)15-4-3-5-18(10-15)37-25(26,27)28)11-19(14)31-22-20-23(34(2)13-29-20)33-21(32-22)16-8-9-36-12-16;26-25(27,28)17-6-2-8-19(13-17)32-24(35)15-4-1-7-18(12-15)31-23-21-20(9-11-30-21)33-22(34-23)16-5-3-10-29-14-16;1-13-5-6-14(23(35)31-17-4-2-3-16(10-17)24(25,26)27)9-19(13)33-22-20-18(7-8-28-20)32-21(34-22)15-11-29-30-12-15/h2-12,14-15,32H,13H2,1H3,(H,33,34,35);3-14H,1-2H3,(H,32,37)(H,33,34,35);3-13H,1-2H3,(H,30,35)(H,31,32,33);1-14,30H,(H,32,35)(H,31,33,34);2-12,28H,1H3,(H,29,30)(H,31,35)(H,32,33,34)
InChIKeyAWBIUBJWKLIFGI-UHFFFAOYSA-N
MW2467.33 g/mol
LogP29.68
Rot. Bonds28

About N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide

N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 157248494) has the molecular formula C127H94F15N31O8 and a molecular weight of 2467.33 g/mol. Its IUPAC name is N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID157248494
Molecular FormulaC127H94F15N31O8
Molecular Weight2467.33 g/mol
Exact Mass2465.77
IUPAC NameN-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cn[nH]c2)nc2cc[nH]c12.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2cc[nH]c12.Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccoc2)nc2c1ncn2C.O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Nc2nc(-c3cccnc3)nc3cc[nH]c23)c1
InChIInChI=1S/C27H20F3N5O.C26H20F3N7O2.C25H19F3N6O3.C25H17F3N6O.C24H18F3N7O/c1-16-7-8-17(13-23(36)18-4-2-6-20(14-18)27(28,29)30)12-22(16)34-26-24-21(9-11-32-24)33-25(35-26)19-5-3-10-31-15-19;1-15-6-7-18(32-25(37)17-4-3-5-19(12-17)38-26(27,28)29)13-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)16-8-10-30-11-9-16;1-14-6-7-17(30-24(35)15-4-3-5-18(10-15)37-25(26,27)28)11-19(14)31-22-20-23(34(2)13-29-20)33-21(32-22)16-8-9-36-12-16;26-25(27,28)17-6-2-8-19(13-17)32-24(35)15-4-1-7-18(12-15)31-23-21-20(9-11-30-21)33-22(34-23)16-5-3-10-29-14-16;1-13-5-6-14(23(35)31-17-4-2-3-16(10-17)24(25,26)27)9-19(13)33-22-20-18(7-8-28-20)32-21(34-22)15-11-29-30-12-15/h2-12,14-15,32H,13H2,1H3,(H,33,34,35);3-14H,1-2H3,(H,32,37)(H,33,34,35);3-13H,1-2H3,(H,30,35)(H,31,32,33);1-14,30H,(H,32,35)(H,31,33,34);2-12,28H,1H3,(H,29,30)(H,31,35)(H,32,33,34)
InChIKeyAWBIUBJWKLIFGI-UHFFFAOYSA-N
XLogP29.68
TPSA504.48 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002467.33
LogP ≤ 529.68
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

Analyze N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 157248494) is N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cn[nH]c2)nc2cc[nH]c12.Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2cc[nH]c12.Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccncc2)nc2c1ncn2C.Cc1ccc(NC(=O)c2cccc(OC(F)(F)F)c2)cc1Nc1nc(-c2ccoc2)nc2c1ncn2C.O=C(Nc1cccc(C(F)(F)F)c1)c1cccc(Nc2nc(-c3cccnc3)nc3cc[nH]c23)c1.
What is the InChIKey of N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is AWBIUBJWKLIFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N5O.C26H20F3N7O2.C25H19F3N6O3.C25H17F3N6O.C24H18F3N7O/c1-16-7-8-17(13-23(36)18-4-2-6-20(14-18)27(28,29)30)12-22(16)34-26-24-21(9-11-32-24)33-25(35-26)19-5-3-10-31-15-19;1-15-6-7-18(32-25(37)17-4-3-5-19(12-17)38-26(27,28)29)13-20(15)33-23-21-24(36(2)14-31-21)35-22(34-23)16-8-10-30-11-9-16;1-14-6-7-17(30-24(35)15-4-3-5-18(10-15)37-25(26,27)28)11-19(14)31-22-20-23(34(2)13-29-20)33-21(32-22)16-8-9-36-12-16;26-25(27,28)17-6-2-8-19(13-17)32-24(35)15-4-1-7-18(12-15)31-23-21-20(9-11-30-21)33-22(34-23)16-5-3-10-29-14-16;1-13-5-6-14(23(35)31-17-4-2-3-16(10-17)24(25,26)27)9-19(13)33-22-20-18(7-8-28-20)32-21(34-22)15-11-29-30-12-15/h2-12,14-15,32H,13H2,1H3,(H,33,34,35);3-14H,1-2H3,(H,32,37)(H,33,34,35);3-13H,1-2H3,(H,30,35)(H,31,32,33);1-14,30H,(H,32,35)(H,31,33,34);2-12,28H,1H3,(H,29,30)(H,31,35)(H,32,33,34).
What are the key properties of N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide?
N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 2467.33 g/mol, XLogP of 29.68, 28 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-(furan-3-yl)-9-methylpurin-6-yl]amino]-4-methylphenyl]-3-(trifluoromethoxy)benzamide;N-[4-methyl-3-[(9-methyl-2-pyridin-4-ylpurin-6-yl)amino]phenyl]-3-(trifluoromethoxy)benzamide;4-methyl-3-[[2-(1H-pyrazol-4-yl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide;2-[4-methyl-3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]phenyl]-1-[3-(trifluoromethyl)phenyl]ethanone;3-[(2-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 157248494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).