N22

5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

Created:	2008-04-11
Last modified:	2011-06-04

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7 entries where N22 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	44
Aromatic Bond Count	12

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Chemical Component Summary
Name	5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	5-[3-(2,5-dimethoxyphenyl)prop-1-ynyl]-6-ethyl-pyrimidine-2,4-diamine
Formula	C₁₇ H₂₀ N₄ O₂
Molecular Weight	312.366
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	n2c(c(C#CCc1cc(OC)ccc1OC)c(nc2N)N)CC
SMILES	CACTVS	3.341	CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
Canonical SMILES	CACTVS	3.341	CCc1nc(N)nc(N)c1C#CCc2cc(OC)ccc2OC
Canonical SMILES	OpenEye OEToolkits	1.5.0	CCc1c(c(nc(n1)N)N)C#CCc2cc(ccc2OC)OC
InChI	InChI	1.03	InChI=1S/C17H20N4O2/c1-4-14-13(16(18)21-17(19)20-14)7-5-6-11-10-12(22-2)8-9-15(11)23-3/h8-10H,4,6H2,1-3H3,(H4,18,19,20,21)
InChIKey	InChI	1.03	NNFDQABYXZBKRK-UHFFFAOYSA-N

Drug Info: DrugBank

DrugBank ID	DB08234
Name	5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine
Groups	experimental
Synonyms	5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-ethylpyrimidine-2,4-diamine

Drug Targets

Name	Target Sequence	Pharmacological Action
Dihydrofolate reductase	MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEA...	unknown
Dihydrofolate reductase	MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNL...	unknown
Dihydrofolate reductase (dfrB)	TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESI...	unknown
Dihydrofolate reductase	MTLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFES...	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