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Summary Geometry Related PDB entries

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Summary

Name:	6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Formula:	C19 H16 F N5 O
Formal charge:	0
Formula weight:	349.362 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
OpenEye OEToolkits	1.7.6	6-(4-fluorophenyl)-5-(4-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc4ccc(c2c(c1c(nc(nc1n2)N)N)c3ccc(OC)cc3)cc4
InChI	InChI	1.03	InChI=1S/C19H16FN5O/c1-26-13-8-4-10(5-9-13)14-15-17(21)24-19(22)25-18(15)23-16(14)11-2-6-12(20)7-3-11/h2-9H,1H3,(H5,21,22,23,24,25)
InChIKey	InChI	1.03	MTCWKPIXTKCOED-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)c2c([nH]c3nc(N)nc(N)c23)c4ccc(F)cc4
SMILES	CACTVS	3.385	COc1ccc(cc1)c2c([nH]c3nc(N)nc(N)c23)c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)F)N)N
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1)c2c3c(nc(nc3[nH]c2c4ccc(cc4)F)N)N

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