D2R

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

Created:	2011-08-24
Last modified:	2021-03-13

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1 entries where D2R is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	55
Aromatic Bond Count	17

2D diagram of D2R

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Chemical Component Summary
Name	6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid
Synonyms	2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine
Systematic Name (OpenEye OEToolkits)	6-[2-[[2,4-bis(azanyl)-5-methyl-pyrido[2,3-d]pyrimidin-6-yl]methyl]-4-methoxy-phenyl]hex-5-ynoic acid
Formula	C₂₂ H₂₃ N₅ O₃
Molecular Weight	405.45
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(nc3N)N)C
SMILES	CACTVS	3.370	COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
SMILES	OpenEye OEToolkits	1.7.2	Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC
Canonical SMILES	CACTVS	3.370	COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3nc(N)nc(N)c3c2C)c1
Canonical SMILES	OpenEye OEToolkits	1.7.2	Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3C#CCCCC(=O)O)OC
InChI	InChI	1.03	InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)10-15-11-17(30-2)9-8-14(15)6-4-3-5-7-18(28)29/h8-9,11-12H,3,5,7,10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)
InChIKey	InChI	1.03	MAWHZPJVFGJFTF-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	6481081
ChEMBL	CHEMBL187595

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