HEI

1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)piperidine-4-carboxylic acid

Created:	2022-01-03
Last modified:	2022-02-09

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1 entries where HEI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	59
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	12

2D diagram of HEI

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Chemical Component Summary
Name	1-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)piperidine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	1-[2-[3-[2,4-bis(azanyl)-6-ethyl-pyrimidin-5-yl]oxypropoxy]phenyl]piperidine-4-carboxylic acid
Formula	C₂₁ H₂₉ N₅ O₄
Molecular Weight	415.486
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCc1nc(N)nc(N)c1OCCCOc1ccccc1N1CCC(CC1)C(=O)O
SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2N3CCC(CC3)C(O)=O
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2N3CCC(CC3)C(=O)O
Canonical SMILES	CACTVS	3.385	CCc1nc(N)nc(N)c1OCCCOc2ccccc2N3CCC(CC3)C(O)=O
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c(nc(n1)N)N)OCCCOc2ccccc2N3CCC(CC3)C(=O)O
InChI	InChI	1.03	InChI=1S/C21H29N5O4/c1-2-15-18(19(22)25-21(23)24-15)30-13-5-12-29-17-7-4-3-6-16(17)26-10-8-14(9-11-26)20(27)28/h3-4,6-7,14H,2,5,8-13H2,1H3,(H,27,28)(H4,22,23,24,25)
InChIKey	InChI	1.03	NPVGDVKBVUITFR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	162540406

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