Chemical Components in the PDB

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QX1 : Summary

Code

QX1

One-letter code

X

Molecule name

3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(3,4-dimethoxyphenyl)-N~5~-(1-methylpiperidin-4-yl)-6-phenylpyrazolo[1,5-a]pyrimidine-5,7-diamine
OpenEye OEToolkits 2.0.7 3-(3,4-dimethoxyphenyl)-~{N}5-(1-methylpiperidin-4-yl)-6-phenyl-pyrazolo[1,5-a]pyrimidine-5,7-diamine

Formula

C26 H30 N6 O2

Formal charge

0

Molecular weight

458.555 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c24c(c1ccc(c(c1)OC)OC)cnn2c(c(c3ccccc3)c(n4)NC5CCN(C)CC5)N
SMILES CACTVS 3.385 COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
SMILES OpenEye OEToolkits 2.0.7 CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5
Canonical SMILES CACTVS 3.385 COc1ccc(cc1OC)c2cnn3c(N)c(c(NC4CCN(C)CC4)nc23)c5ccccc5
Canonical SMILES OpenEye OEToolkits 2.0.7 CN1CCC(CC1)Nc2c(c(n3c(n2)c(cn3)c4ccc(c(c4)OC)OC)N)c5ccccc5

IUPAC InChI

InChI=1S/C26H30N6O2/c1-31-13-11-19(12-14-31)29-25-23(17-7-5-4-6-8-17)24(27)32-26(30-25)20(16-28-32)18-9-10-21(33-2)22(15-18)34-3/h4-10,15-16,19H,11-14,27H2,1-3H3,(H,29,30)

IUPAC InChI key

ZVVQDNWRXSSQDL-UHFFFAOYSA-N
QX1

wwPDB Information

Atom count

64 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-01-10

Last modified at

2020-02-21

Status

Released

Obsoleted

Not Assigned