Chemical Components in the PDB

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R25 : Summary

Code

R25

One-letter code

X

Molecule name

propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 propan-2-yl 2-[[4-(4-azanylpiperidin-1-yl)-2-methoxy-phenyl]amino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

Formula

C29 H34 N6 O3

Formal charge

0

Molecular weight

514.619 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5
SMILES OpenEye OEToolkits 2.0.7 CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4ccc(cc4OC)N5CCC(CC5)N
Canonical SMILES CACTVS 3.385 COc1cc(ccc1Nc2ncc(C(=O)OC(C)C)c(n2)c3cn(C)c4ccccc34)N5CCC(N)CC5
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)OC(=O)c1cnc(nc1c2cn(c3c2cccc3)C)Nc4ccc(cc4OC)N5CCC(CC5)N

IUPAC InChI

InChI=1S/C29H34N6O3/c1-18(2)38-28(36)22-16-31-29(33-27(22)23-17-34(3)25-8-6-5-7-21(23)25)32-24-10-9-20(15-26(24)37-4)35-13-11-19(30)12-14-35/h5-10,15-19H,11-14,30H2,1-4H3,(H,31,32,33)

IUPAC InChI key

BUTQOIKDMKIAMT-UHFFFAOYSA-N
R25

wwPDB Information

Atom count

72 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-26

Last modified at

2023-04-28

Status

Released

Obsoleted

Not Assigned