QCX

(3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol

Created:	2023-08-18
Last modified:	2024-02-07

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1 entries where QCX is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	72
Chiral Atom Count	1
Bond Count	75
Aromatic Bond Count	16

2D diagram of QCX

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Chemical Component Summary
Name	(3S)-3-({5-amino-1-[(2-methoxy-4-{[(oxan-4-yl)amino]methyl}phenyl)methyl]-1H-pyrazolo[4,3-d]pyrimidin-7-yl}amino)hexan-1-ol
Systematic Name (OpenEye OEToolkits)	(3~{S})-3-[[5-azanyl-1-[[2-methoxy-4-[(oxan-4-ylamino)methyl]phenyl]methyl]pyrazolo[4,3-d]pyrimidin-7-yl]amino]hexan-1-ol
Formula	C₂₅ H₃₇ N₇ O₃
Molecular Weight	483.606
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCC(CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
SMILES	CACTVS	3.385	CCC[CH](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
SMILES	OpenEye OEToolkits	2.0.7	CCCC(CCO)Nc1c2c(cnn2Cc3ccc(cc3OC)CNC4CCOCC4)nc(n1)N
Canonical SMILES	CACTVS	3.385	CCC[C@@H](CCO)Nc1nc(N)nc2cnn(Cc3ccc(CNC4CCOCC4)cc3OC)c12
Canonical SMILES	OpenEye OEToolkits	2.0.7	CCC[C@@H](CCO)Nc1c2c(cnn2Cc3ccc(cc3OC)CNC4CCOCC4)nc(n1)N
InChI	InChI	1.06	InChI=1S/C25H37N7O3/c1-3-4-20(7-10-33)29-24-23-21(30-25(26)31-24)15-28-32(23)16-18-6-5-17(13-22(18)34-2)14-27-19-8-11-35-12-9-19/h5-6,13,15,19-20,27,33H,3-4,7-12,14,16H2,1-2H3,(H3,26,29,30,31)/t20-/m0/s1
InChIKey	InChI	1.06	PVTVUOZOPYPPBJ-FQEVSTJZSA-N

Related Resource References

Resource Name	Reference
PubChem	146328722

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