7KV

1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one

Created:2016-11-07
Last modified:  2024-09-27

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Chemical Details

Formal Charge0
Atom Count43
Chiral Atom Count2
Bond Count46
Aromatic Bond Count10
2D diagram of 7KV

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Chemical Component Summary

Name1-[(3aR,7aR)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-6H-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
Systematic Name (OpenEye OEToolkits)1-[(3~{a}~{R},7~{a}~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3~{a},4,5,7,7~{a}-hexahydro-2~{H}-pyrrolo[2,3-c]pyridin-6-yl]propan-1-one
FormulaC16 H21 N5 O
Molecular Weight299.371
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01n2c1ncnc(c1cc2)N3CCC4C3CN(C(=O)CC)CC4
SMILESCACTVS3.385CCC(=O)N1CC[CH]2CCN([CH]2C1)c3ncnc4[nH]ccc34
SMILESOpenEye OEToolkits2.0.6CCC(=O)N1CCC2CCN(C2C1)c3c4cc[nH]c4ncn3
Canonical SMILESCACTVS3.385 CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3ncnc4[nH]ccc34
Canonical SMILESOpenEye OEToolkits2.0.6 CCC(=O)N1CC[C@H]2CCN([C@H]2C1)c3c4cc[nH]c4ncn3
InChIInChI1.03 InChI=1S/C16H21N5O/c1-2-14(22)20-7-4-11-5-8-21(13(11)9-20)16-12-3-6-17-15(12)18-10-19-16/h3,6,10-11,13H,2,4-5,7-9H2,1H3,(H,17,18,19)/t11-,13-/m0/s1
InChIKeyInChI1.03 ZXWSRKWKYQKIOB-AAEUAGOBSA-N

Related Resource References

Resource NameReference
PubChem 137348636