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Summary Geometry Related PDB entries

A1C03

Summary

Name:	1-cyclopropyl-3-[(4-phenylpyridin-2-yl)oxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
Formula:	C19 H16 N6 O
Formal charge:	0
Formula weight:	344.37 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	1-cyclopropyl-3-[(4-phenylpyridin-2-yl)oxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
OpenEye OEToolkits	3.1.0.0	1-cyclopropyl-3-(4-phenylpyridin-2-yl)oxy-pyrazolo[3,4-d]pyrimidin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1ncnc2c1c(nn2C1CC1)Oc1cc(ccn1)c1ccccc1
InChI	InChI	1.06	InChI=1S/C19H16N6O/c20-17-16-18(23-11-22-17)25(14-6-7-14)24-19(16)26-15-10-13(8-9-21-15)12-4-2-1-3-5-12/h1-5,8-11,14H,6-7H2,(H2,20,22,23)
InChIKey	InChI	1.06	WBTFDKIUUDTYNJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ncnc2n(nc(Oc3cc(ccn3)c4ccccc4)c12)C5CC5
SMILES	CACTVS	3.385	Nc1ncnc2n(nc(Oc3cc(ccn3)c4ccccc4)c12)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccnc(c2)Oc3c4c(ncnc4n(n3)C5CC5)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)c2ccnc(c2)Oc3c4c(ncnc4n(n3)C5CC5)N

258009

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