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Summary Geometry Related PDB entries

LDN

Summary

Name:	4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
Formula:	C25 H22 N6
Formal charge:	0
Formula weight:	406.482 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline
OpenEye OEToolkits	1.7.0	4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cc(cn2ncc(c12)c3c4ccccc4ncc3)c6ccc(N5CCNCC5)cc6
SMILES_CANONICAL	CACTVS	3.370	C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5ccnc6ccccc56
SMILES	CACTVS	3.370	C1CN(CCN1)c2ccc(cc2)c3cnc4n(c3)ncc4c5ccnc6ccccc56
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)c(ccn2)c3cnn4c3ncc(c4)c5ccc(cc5)N6CCNCC6
SMILES	OpenEye OEToolkits	1.7.0	c1ccc2c(c1)c(ccn2)c3cnn4c3ncc(c4)c5ccc(cc5)N6CCNCC6
InChI	InChI	1.03	InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2
InChIKey	InChI	1.03	CDOVNWNANFFLFJ-UHFFFAOYSA-N

227344

PDB entries from 2024-11-13

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