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Summary Geometry Related PDB entries

IOI

Summary

Name:	N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide
Formula:	C23 H24 F N7 O3
Formal charge:	0
Formula weight:	465.48 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~4~-ethyl-N~5~-{(4S)-2-[3-(2-fluoroethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl}-N~4~,1-dimethyl-1H-pyrazole-4,5-dicarboxamide
OpenEye OEToolkits	2.0.7	~{N}4-ethyl-~{N}3-[2-[3-(2-fluoranylethoxy)phenyl]imidazo[1,2-a]pyrimidin-7-yl]-~{N}4,2-dimethyl-pyrazole-3,4-dicarboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(c1cnn(C)c1C(=O)Nc1ccn2cc(nc2n1)c1cccc(OCCF)c1)N(C)CC
InChI	InChI	1.03	InChI=1S/C23H24FN7O3/c1-4-29(2)22(33)17-13-25-30(3)20(17)21(32)27-19-8-10-31-14-18(26-23(31)28-19)15-6-5-7-16(12-15)34-11-9-24/h5-8,10,12-14H,4,9,11H2,1-3H3,(H,26,27,28,32)
InChIKey	InChI	1.03	JLXJSPCIVMCQRR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(OCCF)c4
SMILES	CACTVS	3.385	CCN(C)C(=O)c1cnn(C)c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(OCCF)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)OCCF)C
SMILES	OpenEye OEToolkits	2.0.7	CCN(C)C(=O)c1cnn(c1C(=O)Nc2ccn3cc(nc3n2)c4cccc(c4)OCCF)C

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PDB entries from 2026-01-14

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