A1BAH

(2S)-2-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol

Created:2024-09-25
Last modified:  2025-06-11

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Chemical Details

Formal Charge0
Atom Count36
Chiral Atom Count1
Bond Count38
Aromatic Bond Count10
2D diagram of A1BAH

Chemical Component Summary

Name(2S)-2-cyclopentyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethan-1-ol
Systematic Name (OpenEye OEToolkits)(2~{S})-2-cyclopentyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethanol
FormulaC13 H18 N4 O
Molecular Weight246.308
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCC(Nc1ncnc2[NH]ccc21)C1CCCC1
SMILESCACTVS3.385OC[CH](Nc1ncnc2[nH]ccc12)C3CCCC3
SMILESOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)NC(CO)C3CCCC3
Canonical SMILESCACTVS3.385 OC[C@@H](Nc1ncnc2[nH]ccc12)C3CCCC3
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1c[nH]c2c1c(ncn2)N[C@H](CO)C3CCCC3
InChIInChI1.06 InChI=1S/C13H18N4O/c18-7-11(9-3-1-2-4-9)17-13-10-5-6-14-12(10)15-8-16-13/h5-6,8-9,11,18H,1-4,7H2,(H2,14,15,16,17)/t11-/m1/s1
InChIKeyInChI1.06 YAORBZZCIYGVSL-LLVKDONJSA-N

Related Resource References

Resource NameReference
PubChem 175667988