A1A5A

(2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol

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

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1 entries where A1A5A is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	36
Chiral Atom Count	1
Bond Count	38
Aromatic Bond Count	16

2D diagram of A1A5A

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Chemical Component Summary
Name	(2R)-3-phenyl-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
Systematic Name (OpenEye OEToolkits)	(2~{R})-3-phenyl-2-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)propan-1-ol
Formula	C₁₅ H₁₆ N₄ O
Molecular Weight	268.314
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC(Cc1ccccc1)Nc1ncnc2[NH]ccc21
SMILES	CACTVS	3.385	OC[CH](Cc1ccccc1)Nc2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC(CO)Nc2c3cc[nH]c3ncn2
Canonical SMILES	CACTVS	3.385	OC[C@@H](Cc1ccccc1)Nc2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C[C@H](CO)Nc2c3cc[nH]c3ncn2
InChI	InChI	1.06	InChI=1S/C15H16N4O/c20-9-12(8-11-4-2-1-3-5-11)19-15-13-6-7-16-14(13)17-10-18-15/h1-7,10,12,20H,8-9H2,(H2,16,17,18,19)/t12-/m1/s1
InChIKey	InChI	1.06	UFJRTIGEGHHQOH-GFCCVEGCSA-N

Related Resource References

Resource Name	Reference
PubChem	95337097

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.