3WH

N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide

Created:	2014-11-26
Last modified:	2015-11-11

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1 entries where 3WH is found as a standalone ligand1 entries where 3WH is covalently linked to polymer or other heterogen groups

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	0
Bond Count	54
Aromatic Bond Count	16

2D diagram of 3WH

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Chemical Component Summary
Name	N-ethyl-4-{[4-(1H-indol-3-yl)-5-iodopyrimidin-2-yl]amino}piperidine-1-carboxamide
Systematic Name (OpenEye OEToolkits)	N-ethyl-4-[[4-(1H-indol-3-yl)-5-iodanyl-pyrimidin-2-yl]amino]piperidine-1-carboxamide
Formula	C₂₀ H₂₃ I N₆ O
Molecular Weight	490.341
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NCC)N4CCC(Nc3nc(c2c1ccccc1nc2)c(I)cn3)CC4
SMILES	CACTVS	3.385	CCNC(=O)N1CCC(CC1)Nc2ncc(I)c(n2)c3c[nH]c4ccccc34
SMILES	OpenEye OEToolkits	1.9.2	CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)I
Canonical SMILES	CACTVS	3.385	CCNC(=O)N1CCC(CC1)Nc2ncc(I)c(n2)c3c[nH]c4ccccc34
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCNC(=O)N1CCC(CC1)Nc2ncc(c(n2)c3c[nH]c4c3cccc4)I
InChI	InChI	1.03	InChI=1S/C20H23IN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
InChIKey	InChI	1.03	AUFRUDIABNXVLI-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	92044057

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