RMX

1,3-dimethyl-5-[[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]methyl]pyrazole-4-sulfonamide

Created:2022-12-05
Last modified:  2023-09-13

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Chemical Details

Formal Charge0
Atom Count69
Chiral Atom Count0
Bond Count73
Aromatic Bond Count27
2D diagram of RMX
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Chemical Component Summary

Name1,3-dimethyl-5-[[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]methyl]pyrazole-4-sulfonamide
Systematic Name (OpenEye OEToolkits)1,3-dimethyl-5-[[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]methyl]pyrazole-4-sulfonamide
FormulaC26 H30 N10 O2 S
Molecular Weight546.647
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESCACTVS3.385CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(NCc5n(C)nc(C)c5[S](N)(=O)=O)nc12
SMILESOpenEye OEToolkits3.1.0.0Cc1c(c(n(n1)C)CNc2nc(c3c(n2)n(cn3)C(C)C)NCc4ccc(cc4)c5ccccn5)S(=O)(=O)N
Canonical SMILESCACTVS3.385 CC(C)n1cnc2c(NCc3ccc(cc3)c4ccccn4)nc(NCc5n(C)nc(C)c5[S](N)(=O)=O)nc12
Canonical SMILESOpenEye OEToolkits3.1.0.0 Cc1c(c(n(n1)C)CNc2nc(c3c(n2)n(cn3)C(C)C)NCc4ccc(cc4)c5ccccn5)S(=O)(=O)N
InChIInChI1.06 InChI=1S/C26H30N10O2S/c1-16(2)36-15-31-22-24(29-13-18-8-10-19(11-9-18)20-7-5-6-12-28-20)32-26(33-25(22)36)30-14-21-23(39(27,37)38)17(3)34-35(21)4/h5-12,15-16H,13-14H2,1-4H3,(H2,27,37,38)(H2,29,30,32,33)
InChIKeyInChI1.06 DCNMIIRVWOSZDG-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 168477810