7KU

1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one

Created:	2016-11-07
Last modified:	2024-09-27

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1 entries where 7KU is covalently linked to polymer or other heterogen groups

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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 7KU

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Chemical Component Summary
Name	1-{(3R)-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one
Systematic Name (OpenEye OEToolkits)	1-[(3~{R})-3-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylamino)piperidin-1-yl]propan-1-one
Formula	C₁₄ H₁₉ N₅ O
Molecular Weight	273.334
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c2ncnc(NC1CCCN(C1)C(CC)=O)c2cc3
SMILES	CACTVS	3.385	CCC(=O)N1CCC[CH](C1)Nc2ncnc3[nH]ccc23
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCCC(C1)Nc2c3cc[nH]c3ncn2
Canonical SMILES	CACTVS	3.385	CCC(=O)N1CCC[C@H](C1)Nc2ncnc3[nH]ccc23
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCC[C@H](C1)Nc2c3cc[nH]c3ncn2
InChI	InChI	1.03	InChI=1S/C14H19N5O/c1-2-12(20)19-7-3-4-10(8-19)18-14-11-5-6-15-13(11)16-9-17-14/h5-6,9-10H,2-4,7-8H2,1H3,(H2,15,16,17,18)/t10-/m1/s1
InChIKey	InChI	1.03	HTWQEUNJZRNASZ-SNVBAGLBSA-N

Related Resource References

Resource Name	Reference
PubChem	126764334

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