3-[[3-[4-(1H-indol-2-ylcarbonylamino)-3-methoxy-phenyl]-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid

Systemtic Name: 3-[[3-[4-(1H-indol-2-ylcarbonylamino)-3-methoxy-phenyl]-1-piperidin-4-yl-pyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid Openeye Name: 3-[[3-[4-(1H-indole-2-carbonylamino)-3-methoxy-phenyl]-1-(4-piperidyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid CAS Name: 3-[[3-[4-[[1H-indol-2-yl(oxo)methyl]amino]-3-methoxyphenyl]-1-(4-piperidinyl)-4-pyrazolo[3,4-d]pyrimidinyl]amino]propanoic acid IUPAC Name: 3-[[3-[4-(1H-indole-2-carbonylamino)-3-methoxyphenyl]-1-piperidin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl]amino]propanoic acid Traditional Name: 3-[[3-[4-(1H-indole-2-carbonylamino)-3-methoxy-phenyl]-1-(4-piperidyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]propionic acid Formula: C29H30N8O4 MolecularWeight: 554.5997

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=CC(=C1)C2=NN(C3=C2C(=NC=N3)NCCC(=O)O)C4CCNCC4)NC(=O)C5=CC6=CC=CC=C6N5

Isomeric SMILES

COC1=C(C=CC(=C1)C2=NN(C3=C2C(=NC=N3)NCCC(=O)O)C4CCNCC4)NC(=O)C5=CC6=CC=CC=C6N5

InChI

InChI=1S/C29H30N8O4/c1-41-23-15-18(6-7-21(23)35-29(40)22-14-17-4-2-3-5-20(17)34-22)26-25-27(31-13-10-24(38)39)32-16-33-28(25)37(36-26)19-8-11-30-12-9-19/h2-7,14-16,19,30,34H,8-13H2,1H3,(H,35,40)(H,38,39)(H,31,32,33)