Chemical Components in the PDB

pdbe.org/chem
spacer

3NV : Summary

Code

3NV

One-letter code

X

Molecule name

4-[5-chloro-3-(1-methylethyl)-1H-pyrazol-4-yl]-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine

Synonyms

4-(5-chloro-3-isopropyl-1H-pyrazol-4-yl)-N-(5-(piperazin-1-yl)pyridin-2-yl)pyrimidin-2-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 4-[5-chloro-3-(propan-2-yl)-1H-pyrazol-4-yl]-N-[5-(piperazin-1-yl)pyridin-2-yl]pyrimidin-2-amine
OpenEye OEToolkits 1.7.0 4-(5-chloro-3-propan-2-yl-1H-pyrazol-4-yl)-N-(5-piperazin-1-ylpyridin-2-yl)pyrimidin-2-amine

Formula

C19 H23 Cl N8

Formal charge

0

Molecular weight

398.893 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Clc4c(c1nc(ncc1)Nc3ncc(N2CCNCC2)cc3)c(nn4)C(C)C
SMILES CACTVS 3.370 CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2
SMILES OpenEye OEToolkits 1.7.0 CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4
Canonical SMILES CACTVS 3.370 CC(C)c1n[nH]c(Cl)c1c2ccnc(Nc3ccc(cn3)N4CCNCC4)n2
Canonical SMILES OpenEye OEToolkits 1.7.0 CC(C)c1c(c([nH]n1)Cl)c2ccnc(n2)Nc3ccc(cn3)N4CCNCC4

IUPAC InChI

InChI=1S/C19H23ClN8/c1-12(2)17-16(18(20)27-26-17)14-5-6-22-19(24-14)25-15-4-3-13(11-23-15)28-9-7-21-8-10-28/h3-6,11-12,21H,7-10H2,1-2H3,(H,26,27)(H,22,23,24,25)

IUPAC InChI key

ZGJLAVYYTJNBMN-UHFFFAOYSA-N
3NV

wwPDB Information

Atom count

51 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-07-09

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned