Summary

IMPPAT Phytochemical identifier: IMPHY008532

Phytochemical name: N-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-N-[(Z)-3-[3-(4-chlorophenyl)-3-oxopropyl]sulfanyl-5-hydroxypent-2-en-2-yl]formamide;hydrochloride

Synonymous chemical names:
mb-5

External chemical identifiers:
CID:3037650

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Chemical structure information

SMILES:
OCC/C(=C(/N(Cc1cnc(nc1N)C)C=O)C)/SCCC(=O)c1ccc(cc1)Cl.Cl

InChI:
InChI=1S/C21H25ClN4O3S.ClH/c1-14(26(13-28)12-17-11-24-15(2)25-21(17)23)20(7-9-27)30-10-8-19(29)16-3-5-18(22)6-4-16;/h3-6,11,13,27H,7-10,12H2,1-2H3,(H2,23,24,25);1H/b20-14-;

InChIKey:
JGEXGCWUJFSSPR-VSOKSMTPSA-N

DeepSMILES:
OCC/C=C/NCccncnc6N)))C))))))C=O)))C))/SCCC=O)cccccc6))Cl.Cl

Functional groups:
CO, CS/C(C)=C(/C)N(C)C=O, Cl, cC(C)=O, cCl, cN, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCSC=CNCc1cncnc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCSCCNCC1CNCNC1)C1CCCCC1

Scaffold Graph level:
CC(CCCCCCCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -0.061

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Chemical structure download