A1A98

{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}methanol

Created:2024-09-24
Last modified:  2025-06-11

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Chemical Details

Formal Charge0
Atom Count33
Chiral Atom Count0
Bond Count35
Aromatic Bond Count10
2D diagram of A1A98

Chemical Component Summary

Name{1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclopentyl}methanol
Systematic Name (OpenEye OEToolkits)[1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)cyclopentyl]methanol
FormulaC12 H16 N4 O
Molecular Weight232.282
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52OCC1(CCCC1)Nc1ncnc2[NH]ccc21
SMILESCACTVS3.385OCC1(CCCC1)Nc2ncnc3[nH]ccc23
SMILESOpenEye OEToolkits3.1.0.0c1c[nH]c2c1c(ncn2)NC3(CCCC3)CO
Canonical SMILESCACTVS3.385 OCC1(CCCC1)Nc2ncnc3[nH]ccc23
Canonical SMILESOpenEye OEToolkits3.1.0.0 c1c[nH]c2c1c(ncn2)NC3(CCCC3)CO
InChIInChI1.06 InChI=1S/C12H16N4O/c17-7-12(4-1-2-5-12)16-11-9-3-6-13-10(9)14-8-15-11/h3,6,8,17H,1-2,4-5,7H2,(H2,13,14,15,16)
InChIKeyInChI1.06 WBNKWKYRGAWNJC-UHFFFAOYSA-N

Related Resource References

Resource NameReference
PubChem 175667978