11F

5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

Created:	2009-01-13
Last modified:	2020-06-05

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2 entries where 11F is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	49
Chiral Atom Count	1
Bond Count	51
Aromatic Bond Count	19

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Chemical Component Summary
Name	5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Synonyms	2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine
Systematic Name (OpenEye OEToolkits)	5-[(3S)-3-(3-methoxy-4-phenyl-phenyl)but-1-ynyl]-6-methyl-pyrimidine-2,4-diamine
Formula	C₂₂ H₂₂ N₄ O
Molecular Weight	358.436
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	C(#CC(c2ccc(c1ccccc1)c(OC)c2)C)c3c(nc(nc3C)N)N
SMILES	CACTVS	3.341	COc1cc(ccc1c2ccccc2)[CH](C)C#Cc3c(C)nc(N)nc3N
SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(nc(n1)N)N)C#CC(C)c2ccc(c(c2)OC)c3ccccc3
Canonical SMILES	CACTVS	3.341	COc1cc(ccc1c2ccccc2)[C@H](C)C#Cc3c(C)nc(N)nc3N
Canonical SMILES	OpenEye OEToolkits	1.5.0	Cc1c(c(nc(n1)N)N)C#C[C@@H](C)c2ccc(c(c2)OC)c3ccccc3
InChI	InChI	1.03	InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1
InChIKey	InChI	1.03	YYCPXVRHQUEVAW-CQSZACIVSA-N

Drug Info: DrugBank

DrugBank ID	DB06847
Name	5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Groups	experimental
Synonyms	5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine

Drug Targets

Name	Target Sequence	Pharmacological Action	Actions
Dihydrofolate reductase (dfrB)	TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESI...	unknown

Drug Info/Drug Targets: DrugBank 3.0: a comprehensive resource for 'omics' research on drugs. Knox C, Law V, Jewison T, Liu P, Ly S, Frolkis A, Pon A, Banco K, Mak C, Neveu V, Djoumbou Y, Eisner R, Guo AC, Wishart DS. Nucleic Acids Res. 2011 Jan; 39 (Database issue):D1035-41. | PMID:21059682