4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide; (2S)-1-[2-[[(5S,7R)-3-oxidanyl-1-adamantyl]amino]ethanoyl]pyrrolidine-2-carbonitrile

Systemtic Name: 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide; (2S)-1-[2-[[(5S,7R)-3-oxidanyl-1-adamantyl]amino]ethanoyl]pyrrolidine-2-carbonitrile Openeye Name: (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile; 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide CAS Name: (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]-1-oxoethyl]-2-pyrrolidinecarbonitrile; 4-[(4-methyl-1-piperazinyl)methyl]-N-[4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]phenyl]benzamide IUPAC Name: (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile; 4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide Traditional Name: (2S)-1-[2-[[(5S,7R)-3-hydroxy-1-adamantyl]amino]acetyl]pyrrolidine-2-carbonitrile; 4-[(4-methylpiperazino)methyl]-N-[4-methyl-3-[[4-(3-pyridyl)pyrimidin-2-yl]amino]phenyl]benzamide Formula: C46H56N10O3 MolecularWeight: 797.00204

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N

Isomeric SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5.C1C[C@H](N(C1)C(=O)CNC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O)C#N

InChI

InChI=1S/C29H31N7O.C17H25N3O2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);12-14,19,22H,1-8,10-11H2/t;12-,13+,14-,16?,17?/m.0/s1