WW4

4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine

Created: 2020-11-17
Last modified:  2022-07-13

Find related ligands:

Chemical Details

Formal Charge0
Atom Count35
Chiral Atom Count1
Bond Count38
Aromatic Bond Count15
2D diagram of WW4

Chemical Component Summary

Name4-{(3R)-3-[(1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl}-7H-pyrrolo[2,3-d]pyrimidine
Systematic Name (OpenEye OEToolkits)2-[[(3~{R})-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]-1,3-thiazole
FormulaC14 H15 N5 S
Molecular Weight285.367
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01n1ccc2c1ncnc2N4CCC(Cc3nccs3)C4
SMILESCACTVS3.385C1CN(C[CH]1Cc2sccn2)c3ncnc4[nH]ccc34
SMILESOpenEye OEToolkits2.0.7c1c[nH]c2c1c(ncn2)N3CCC(C3)Cc4nccs4
Canonical SMILESCACTVS3.385 C1CN(C[C@H]1Cc2sccn2)c3ncnc4[nH]ccc34
Canonical SMILESOpenEye OEToolkits2.0.7 c1c[nH]c2c1c(ncn2)N3CC[C@@H](C3)Cc4nccs4
InChIInChI1.03 InChI=1S/C14H15N5S/c1-3-16-13-11(1)14(18-9-17-13)19-5-2-10(8-19)7-12-15-4-6-20-12/h1,3-4,6,9-10H,2,5,7-8H2,(H,16,17,18)/t10-/m1/s1
InChIKeyInChI1.03 XUBYDFCDYPJZTA-SNVBAGLBSA-N

Related Resource References

Resource NameReference
PubChem 164513191