9UO

6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine

Created:	2018-08-06
Last modified:	2018-09-05

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4 entries where 9UO is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	2
Bond Count	41
Aromatic Bond Count	12

2D diagram of 9UO

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Chemical Component Summary
Name	6-(6-chloropyridin-2-yl)-N2,N4-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
Systematic Name (OpenEye OEToolkits)	6-(6-chloranylpyridin-2-yl)-~{N}2,~{N}4-bis[(2~{R})-1,1,1-tris(fluoranyl)propan-2-yl]-1,3,5-triazine-2,4-diamine
Formula	C₁₄ H₁₃ Cl F₆ N₆
Molecular Weight	414.737
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nc(NC(C)C(F)(F)F)nc(n1)NC(C)C(F)(F)F)c2nc(Cl)ccc2
SMILES	CACTVS	3.385	C[CH](Nc1nc(N[CH](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	CC(C(F)(F)F)Nc1nc(nc(n1)NC(C)C(F)(F)F)c2cccc(n2)Cl
Canonical SMILES	CACTVS	3.385	C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(n1)c2cccc(Cl)n2)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	2.0.6	C[C@H](C(F)(F)F)Nc1nc(nc(n1)N[C@H](C)C(F)(F)F)c2cccc(n2)Cl
InChI	InChI	1.03	InChI=1S/C14H13ClF6N6/c1-6(13(16,17)18)22-11-25-10(8-4-3-5-9(15)24-8)26-12(27-11)23-7(2)14(19,20)21/h3-7H,1-2H3,(H2,22,23,25,26,27)/t6-,7-/m1/s1
InChIKey	InChI	1.03	QCZAWDGAVJMPTA-RNFRBKRXSA-N

Drug Info: DrugBank

DrugBank ID	DB17097
Name	Vorasidenib
Groups	investigational
Synonyms	1,3,5-triazine-2,4-diamine, 6-(6-chloro-2-pyridinyl)-n2,n4-bis((1r)-2,2,2-trifluoro-1-methylethyl)- Vorasidenib
Categories	Amines Polyamines
CAS number	1644545-52-7

Related Resource References

Resource Name	Reference
Pharos	CHEMBL4279047
PubChem	117817422
ChEMBL	CHEMBL4279047

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