Chemical Components in the PDB

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KF1 : Summary

Code

KF1

One-letter code

X

Molecule name

N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[5-(3-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
OpenEye OEToolkits 2.0.6 ~{N}-[5-(3-methoxynaphthalen-2-yl)-1~{H}-pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

Formula

C21 H16 N6 O2

Formal charge

0

Molecular weight

384.391 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c4cccc5cc(c1nncc1NC(=O)c2c3ncccn3nc2)c(cc45)OC
SMILES CACTVS 3.385 COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45
SMILES OpenEye OEToolkits 2.0.6 COc1cc2ccccc2cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5
Canonical SMILES CACTVS 3.385 COc1cc2ccccc2cc1c3[nH]ncc3NC(=O)c4cnn5cccnc45
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1cc2ccccc2cc1c3c(cn[nH]3)NC(=O)c4cnn5c4nccc5

IUPAC InChI

InChI=1S/C21H16N6O2/c1-29-18-10-14-6-3-2-5-13(14)9-15(18)19-17(12-23-26-19)25-21(28)16-11-24-27-8-4-7-22-20(16)27/h2-12H,1H3,(H,23,26)(H,25,28)

IUPAC InChI key

LGRPDWKAHUIEOE-UHFFFAOYSA-N
KF1

wwPDB Information

Atom count

45 (29 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-11-29

Last modified at

2019-04-19

Status

Released

Obsoleted

Not Assigned