D2J

6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid

Created:	2010-07-19
Last modified:	2011-06-04

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1 entries where D2J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	60
Aromatic Bond Count	17

2D diagram of D2J

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Chemical Component Summary
Name	6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid
Systematic Name (OpenEye OEToolkits)	6-[3-[[2,4-bis(azanyl)-5-methyl-pyrido[2,3-d]pyrimidin-6-yl]methyl]-4-methoxy-phenoxy]hexanoic acid
Formula	C₂₂ H₂₇ N₅ O₄
Molecular Weight	425.481
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCCCCOc1cc(c(OC)cc1)Cc2c(c3c(nc2)nc(nc3N)N)C
SMILES	CACTVS	3.370	COc1ccc(OCCCCCC(O)=O)cc1Cc2cnc3nc(N)nc(N)c3c2C
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCCCCC(=O)O
Canonical SMILES	CACTVS	3.370	COc1ccc(OCCCCCC(O)=O)cc1Cc2cnc3nc(N)nc(N)c3c2C
Canonical SMILES	OpenEye OEToolkits	1.7.0	Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3OC)OCCCCCC(=O)O
InChI	InChI	1.03	InChI=1S/C22H27N5O4/c1-13-15(12-25-21-19(13)20(23)26-22(24)27-21)10-14-11-16(7-8-17(14)30-2)31-9-5-3-4-6-18(28)29/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
InChIKey	InChI	1.03	MMMXXNOXIQPQHJ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6481075
ChEMBL	CHEMBL188540

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