6-chloranyl-7-methyl-4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]methyl]chromen-2-one

Systemtic Name: 6-chloranyl-7-methyl-4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]methyl]chromen-2-one Openeye Name: 6-chloro-7-methyl-4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]methyl]chromen-2-one CAS Name: 6-chloro-7-methyl-4-[[4-(1-methyl-4-pyrazolo[3,4-d]pyrimidinyl)-1-piperazin-1-iumyl]methyl]-1-benzopyran-2-one IUPAC Name: 6-chloro-7-methyl-4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]methyl]chromen-2-one Traditional Name: 6-chloro-7-methyl-4-[[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-ium-1-yl]methyl]coumarin Formula: C21H22ClN6O2+ MolecularWeight: 425.89138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)C4=NC=NC5=C4C=NN5C)Cl

Isomeric SMILES

CC1=C(C=C2C(=CC(=O)OC2=C1)C[NH+]3CCN(CC3)C4=NC=NC5=C4C=NN5C)Cl

InChI

InChI=1S/C21H21ClN6O2/c1-13-7-18-15(9-17(13)22)14(8-19(29)30-18)11-27-3-5-28(6-4-27)21-16-10-25-26(2)20(16)23-12-24-21/h7-10,12H,3-6,11H2,1-2H3/p+1