A1AMF

4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Created: 2024-04-11
Last modified:  2024-05-15

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count1
Bond Count58
Aromatic Bond Count16
2D diagram of A1AMF
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Chemical Component Summary

Name4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Systematic Name (OpenEye OEToolkits)4-[[(1~{S})-1-[1,1-bis(oxidanylidene)-3,4-dihydro-2~{H}-thiochromen-7-yl]-2-methyl-propyl]amino]-~{N}-methyl-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide
FormulaC21 H25 N5 O3 S
Molecular Weight427.52
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01CNC(=O)c1c[NH]c2ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)C)c12
SMILESCACTVS3.385CNC(=O)c1c[nH]c2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c12
SMILESOpenEye OEToolkits2.0.7CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC
Canonical SMILESCACTVS3.385 CNC(=O)c1c[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4CCC[S](=O)(=O)c4c3)c12
Canonical SMILESOpenEye OEToolkits2.0.7 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c(c[nH]c4ncn3)C(=O)NC
InChIInChI1.06 InChI=1S/C21H25N5O3S/c1-12(2)18(14-7-6-13-5-4-8-30(28,29)16(13)9-14)26-20-17-15(21(27)22-3)10-23-19(17)24-11-25-20/h6-7,9-12,18H,4-5,8H2,1-3H3,(H,22,27)(H2,23,24,25,26)/t18-/m0/s1
InChIKeyInChI1.06 LMYQGHQMPJKOQI-SFHVURJKSA-N

Related Resource References

Resource NameReference
PubChem 171389897