J0E

1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Created:	2019-01-10
Last modified:	2024-09-27

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1 entries where J0E is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	52
Aromatic Bond Count	16

2D diagram of J0E

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Chemical Component Summary
Name	1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Systematic Name (OpenEye OEToolkits)	1-[(3~{R})-3-[4-azanyl-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula	C₁₉ H₂₂ N₆ O₂
Molecular Weight	366.417
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCC[C@H](C1)n2nc(c3ccc(O)cc3)c4c(N)ncnc24
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4ccc(cc4)O)c(ncn3)N
InChI	InChI	1.03	InChI=1S/C19H22N6O2/c1-2-15(27)24-9-3-4-13(10-24)25-19-16(18(20)21-11-22-19)17(23-25)12-5-7-14(26)8-6-12/h5-8,11,13,26H,2-4,9-10H2,1H3,(H2,20,21,22)/t13-/m1/s1
InChIKey	InChI	1.03	OMHARXNEFRLRTL-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	138753269

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.