J3N

1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one

Created:	2019-01-18
Last modified:	2024-09-27

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1 entries where J3N is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	20

2D diagram of J3N

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Chemical Component Summary
Name	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Systematic Name (OpenEye OEToolkits)	1-[(3~{R})-3-[4-azanyl-3-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]propan-1-one
Formula	C₂₀ H₂₂ N₈ O
Molecular Weight	390.442
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCCC(C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCC[C@H](C1)n2nc(c3cnc4[nH]ccc4c3)c5c(N)ncnc25
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCC[C@H](C1)n2c3c(c(n2)c4cc5cc[nH]c5nc4)c(ncn3)N
InChI	InChI	1.03	InChI=1S/C20H22N8O/c1-2-15(29)27-7-3-4-14(10-27)28-20-16(18(21)24-11-25-20)17(26-28)13-8-12-5-6-22-19(12)23-9-13/h5-6,8-9,11,14H,2-4,7,10H2,1H3,(H,22,23)(H2,21,24,25)/t14-/m1/s1
InChIKey	InChI	1.03	BSJLZNJGXVKCML-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	138753272

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