KMK

methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate

Created: 2019-06-07
Last modified:  2020-07-15

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Chemical Details

Formal Charge0
Atom Count66
Chiral Atom Count0
Bond Count69
Aromatic Bond Count17
2D diagram of KMK
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Chemical Component Summary

Namemethyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate
Systematic Name (OpenEye OEToolkits)methyl 1-[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-(3-oxidanylpropyl)amino]phenyl]carbonylpiperidine-4-carboxylate
FormulaC24 H30 N8 O4
Molecular Weight494.546
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3
SMILESOpenEye OEToolkits2.0.7COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N
Canonical SMILESCACTVS3.385 COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4nc(N)nc(N)c4n3
Canonical SMILESOpenEye OEToolkits2.0.7 COC(=O)C1CCN(CC1)C(=O)c2ccc(cc2)N(CCCO)Cc3cnc4c(n3)c(nc(n4)N)N
InChIInChI1.03 InChI=1S/C24H30N8O4/c1-36-23(35)16-7-10-31(11-8-16)22(34)15-3-5-18(6-4-15)32(9-2-12-33)14-17-13-27-21-19(28-17)20(25)29-24(26)30-21/h3-6,13,16,33H,2,7-12,14H2,1H3,(H4,25,26,27,29,30)
InChIKeyInChI1.03 NKRKEQBTIYLTPA-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 146675128