Chemical Components in the PDB

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N47 : Summary

Code

N47

One-letter code

X

Molecule name

N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-{4-methoxy-3-[3-(pyrrolidin-1-yl)propoxy]phenyl}-N~4~,6-dimethylpyrimidine-2,4-diamine
OpenEye OEToolkits 2.0.7 ~{N}2-[4-methoxy-3-(3-pyrrolidin-1-ylpropoxy)phenyl]-~{N}4,6-dimethyl-pyrimidine-2,4-diamine

Formula

C20 H29 N5 O2

Formal charge

0

Molecular weight

371.477 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(c3nc(Nc2cc(OCCCN1CCCC1)c(OC)cc2)nc(C)c3)C
SMILES CACTVS 3.385 CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)Nc2ccc(c(c2)OCCCN3CCCC3)OC)NC
Canonical SMILES CACTVS 3.385 CNc1cc(C)nc(Nc2ccc(OC)c(OCCCN3CCCC3)c2)n1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1cc(nc(n1)Nc2ccc(c(c2)OCCCN3CCCC3)OC)NC

IUPAC InChI

InChI=1S/C20H29N5O2/c1-15-13-19(21-2)24-20(22-15)23-16-7-8-17(26-3)18(14-16)27-12-6-11-25-9-4-5-10-25/h7-8,13-14H,4-6,9-12H2,1-3H3,(H2,21,22,23,24)

IUPAC InChI key

HWEQZXCORSHBDW-UHFFFAOYSA-N
N47

wwPDB Information

Atom count

56 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-02

Last modified at

2020-11-06

Status

Released

Obsoleted

Not Assigned