U0K

4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Created: 2021-01-15
Last modified:  2021-07-07

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Chemical Details

Formal Charge0
Atom Count58
Chiral Atom Count2
Bond Count62
Aromatic Bond Count15
2D diagram of U0K
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Chemical Component Summary

Name4-amino-7-methyl-2-({5-methyl-1-[(3R)-oxolan-3-yl]-1H-pyrazol-4-yl}amino)-6-[(2R)-2-methylpyrrolidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Synonyms4-azanyl-7-methyl-2-[[5-methyl-1-[(3~{R})-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Systematic Name (OpenEye OEToolkits)4-azanyl-7-methyl-2-[[5-methyl-1-[(3~{R})-oxolan-3-yl]pyrazol-4-yl]amino]-6-[(2~{R})-2-methylpyrrolidin-1-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
FormulaC21 H27 N9 O
Molecular Weight421.499
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESCACTVS3.385C[CH]1CCCN1c2n(C)c3nc(Nc4cnn([CH]5CCOC5)c4C)nc(N)c3c2C#N
SMILESOpenEye OEToolkits2.0.7Cc1c(cnn1C2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCCC5C)C#N)N
Canonical SMILESCACTVS3.385 C[C@@H]1CCCN1c2n(C)c3nc(Nc4cnn([C@@H]5CCOC5)c4C)nc(N)c3c2C#N
Canonical SMILESOpenEye OEToolkits2.0.7 Cc1c(cnn1[C@@H]2CCOC2)Nc3nc(c4c(c(n(c4n3)C)N5CCC[C@H]5C)C#N)N
InChIInChI1.03 InChI=1S/C21H27N9O/c1-12-5-4-7-29(12)20-15(9-22)17-18(23)26-21(27-19(17)28(20)3)25-16-10-24-30(13(16)2)14-6-8-31-11-14/h10,12,14H,4-8,11H2,1-3H3,(H3,23,25,26,27)/t12-,14-/m1/s1
InChIKeyInChI1.03 QSDVZPULRUJSBC-TZMCWYRMSA-N

Related Resource References

Resource NameReference
PubChem 155928387