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WTP

Summary

Name:	5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
Formula:	C20 H27 Cl N6 O
Formal charge:	0
Formula weight:	402.921 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-chloro-N~2~-[4-(4-methylpiperazin-1-yl)phenyl]-N~4~-{[(2R)-oxolan-2-yl]methyl}pyrimidine-2,4-diamine
OpenEye OEToolkits	2.0.7	5-chloranyl-~{N}2-[4-(4-methylpiperazin-1-yl)phenyl]-~{N}4-[[(2~{R})-oxolan-2-yl]methyl]pyrimidine-2,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(ncc1Cl)Nc3ccc(N2CCN(C)CC2)cc3)NCC4OCCC4
InChI	InChI	1.03	InChI=1S/C20H27ClN6O/c1-26-8-10-27(11-9-26)16-6-4-15(5-7-16)24-20-23-14-18(21)19(25-20)22-13-17-3-2-12-28-17/h4-7,14,17H,2-3,8-13H2,1H3,(H2,22,23,24,25)/t17-/m1/s1
InChIKey	InChI	1.03	MMJSYUQCKWEFRW-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[C@H]4CCCO4)n3)cc2
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc(Cl)c(NC[CH]4CCCO4)n3)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NC[C@H]4CCCO4)Cl
SMILES	OpenEye OEToolkits	2.0.7	CN1CCN(CC1)c2ccc(cc2)Nc3ncc(c(n3)NCC4CCCO4)Cl

222415

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