A1A8F

[(2R)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol

Created:	2024-09-19
Last modified:	2025-06-11

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1 entries where A1A8F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	1
Bond Count	41
Aromatic Bond Count	10

2D diagram of A1A8F

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Chemical Component Summary
Name	[(2R)-5,5-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Systematic Name (OpenEye OEToolkits)	[(2~{R})-5,5-dimethyl-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-yl]methanol
Formula	C₁₄ H₂₀ N₄ O
Molecular Weight	260.335
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CCC(C)(C)CN1c1ncnc2[NH]ccc12
SMILES	CACTVS	3.385	CC1(C)CC[CH](CO)N(C1)c2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CCC(N(C1)c2c3cc[nH]c3ncn2)CO)C
Canonical SMILES	CACTVS	3.385	CC1(C)CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	CC1(CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO)C
InChI	InChI	1.06	InChI=1S/C14H20N4O/c1-14(2)5-3-10(7-19)18(8-14)13-11-4-6-15-12(11)16-9-17-13/h4,6,9-10,19H,3,5,7-8H2,1-2H3,(H,15,16,17)/t10-/m1/s1
InChIKey	InChI	1.06	KDELXGRWNSVRHC-SNVBAGLBSA-N

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.