Chemical Components in the PDB

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3RF : Summary

Code

3RF

One-letter code

X

Molecule name

N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 N~2~-(4-aminophenyl)-N~4~-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine
OpenEye OEToolkits 1.9.2 N2-(4-aminophenyl)-N4-(5-cyclopropyl-1H-pyrazol-3-yl)quinazoline-2,4-diamine

Formula

C20 H19 N7

Formal charge

0

Molecular weight

357.412 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(nc4c(c1Nc2nnc(c2)C3CC3)cccc4)Nc5ccc(N)cc5
SMILES CACTVS 3.385 Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)Nc4cc([nH]n4)C5CC5
Canonical SMILES CACTVS 3.385 Nc1ccc(Nc2nc(Nc3cc([nH]n3)C4CC4)c5ccccc5n2)cc1
Canonical SMILES OpenEye OEToolkits 1.9.2 c1ccc2c(c1)c(nc(n2)Nc3ccc(cc3)N)Nc4cc([nH]n4)C5CC5

IUPAC InChI

InChI=1S/C20H19N7/c21-13-7-9-14(10-8-13)22-20-23-16-4-2-1-3-15(16)19(25-20)24-18-11-17(26-27-18)12-5-6-12/h1-4,7-12H,5-6,21H2,(H3,22,23,24,25,26,27)

IUPAC InChI key

CWKAMSLBSGZMJZ-UHFFFAOYSA-N
3RF

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-10-14

Last modified at

2015-01-09

Status

Released

Obsoleted

Not Assigned