4DJ

3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol

Created:	2015-03-04
Last modified:	2015-09-30

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1 entries where 4DJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	0
Bond Count	57
Aromatic Bond Count	26

2D diagram of 4DJ

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Chemical Component Summary
Name	3-(1H-indazol-4-yl{2-[(1-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl}amino)propan-1-ol
Systematic Name (OpenEye OEToolkits)	3-[1H-indazol-4-yl-[2-[(1-methylindazol-5-yl)amino]pyrimidin-4-yl]amino]propan-1-ol
Formula	C₂₂ H₂₂ N₈ O
Molecular Weight	414.463
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1c2c(cn1)cc(cc2)Nc3nccc(n3)N(CCCO)c4c5c(ccc4)nnc5
SMILES	CACTVS	3.385	Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12
SMILES	OpenEye OEToolkits	1.9.2	Cn1c2ccc(cc2cn1)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5
Canonical SMILES	CACTVS	3.385	Cn1ncc2cc(Nc3nccc(n3)N(CCCO)c4cccc5[nH]ncc45)ccc12
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cn1c2ccc(cc2cn1)Nc3nccc(n3)N(CCCO)c4cccc5c4cn[nH]5
InChI	InChI	1.03	InChI=1S/C22H22N8O/c1-29-19-7-6-16(12-15(19)13-25-29)26-22-23-9-8-21(27-22)30(10-3-11-31)20-5-2-4-18-17(20)14-24-28-18/h2,4-9,12-14,31H,3,10-11H2,1H3,(H,24,28)(H,23,26,27)
InChIKey	InChI	1.03	VKBDFJNINXDOJC-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	24751024

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