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Summary Geometry Related PDB entries

AA2

Summary

Name:	4-ARYL-2-PHENYLAMINO PYRIMIDINE
Synonyms:	4-[4-(1-AMINO-1-METHYLETHYL)PHENYL]-5-CHLORO-N-[4-(2-MORPHOLIN-4-YLETHYL)PHENYL]PYRIMIDIN-2-AMINE
Formula:	C25 H30 Cl N5 O
Formal charge:	0
Formula weight:	451.992 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine
OpenEye OEToolkits	1.5.0	4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Clc1c(nc(nc1)Nc2ccc(cc2)CCN3CCOCC3)c4ccc(cc4)C(N)(C)C
SMILES_CANONICAL	CACTVS	3.341	CC(C)(N)c1ccc(cc1)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl
SMILES	CACTVS	3.341	CC(C)(N)c1ccc(cc1)c2nc(Nc3ccc(CCN4CCOCC4)cc3)ncc2Cl
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)(c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)CCN4CCOCC4)Cl)N
SMILES	OpenEye OEToolkits	1.5.0	CC(C)(c1ccc(cc1)c2c(cnc(n2)Nc3ccc(cc3)CCN4CCOCC4)Cl)N
InChI	InChI	1.03	InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)
InChIKey	InChI	1.03	CJSSYVIHFXDFFC-UHFFFAOYSA-N

223790

PDB entries from 2024-08-14

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