Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

A1AJK : Summary

Code

A1AJK

One-letter code

X

Molecule name

4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
OpenEye OEToolkits 2.0.7 4-[4-(4-methylpyrimidin-2-yl)piperidin-1-yl]-7~{H}-pyrrolo[2,3-d]pyrimidine

Formula

C16 H18 N6

Formal charge

0

Molecular weight

294.354 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1nc(ncc1)C1CCN(CC1)c1ncnc2[NH]ccc12
SMILES CACTVS 3.385 Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34
SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3
Canonical SMILES CACTVS 3.385 Cc1ccnc(n1)C2CCN(CC2)c3ncnc4[nH]ccc34
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccnc(n1)C2CCN(CC2)c3c4cc[nH]c4ncn3

IUPAC InChI

InChI=1S/C16H18N6/c1-11-2-6-17-14(21-11)12-4-8-22(9-5-12)16-13-3-7-18-15(13)19-10-20-16/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,18,19,20)

IUPAC InChI key

VTUREHAHVQEMJU-UHFFFAOYSA-N
A1AJK

wwPDB Information

Atom count

40 (22 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-04-03

Last modified at

2024-05-10

Status

Released

Obsoleted

Not Assigned