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2M2 : Summary

Code

2M2

One-letter code

X

Molecule name

N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-[(3-methyl-1,2-oxazol-5-yl)methyl]-N~4~-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine
OpenEye OEToolkits 1.7.6 N2-[(3-methyl-1,2-oxazol-5-yl)methyl]-N4-[5-(2-phenylethyl)-1H-pyrazol-3-yl]pyrimidine-2,4-diamine

Formula

C20 H21 N7 O

Formal charge

0

Molecular weight

375.427 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1oc(cc1C)CNc4nc(Nc2nnc(c2)CCc3ccccc3)ccn4
SMILES CACTVS 3.385 Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
SMILES OpenEye OEToolkits 1.7.6 Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4ccccc4
Canonical SMILES CACTVS 3.385 Cc1cc(CNc2nccc(Nc3cc(CCc4ccccc4)[nH]n3)n2)on1
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1cc(on1)CNc2nccc(n2)Nc3cc([nH]n3)CCc4ccccc4

IUPAC InChI

InChI=1S/C20H21N7O/c1-14-11-17(28-27-14)13-22-20-21-10-9-18(24-20)23-19-12-16(25-26-19)8-7-15-5-3-2-4-6-15/h2-6,9-12H,7-8,13H2,1H3,(H3,21,22,23,24,25,26)

IUPAC InChI key

ZWCOUICPAQBKJI-UHFFFAOYSA-N
2M2

wwPDB Information

Atom count

49 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-12-02

Last modified at

2013-12-13

Status

Released

Obsoleted

Not Assigned