2KC

3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol

Created:	2013-11-18
Last modified:	2014-02-05

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1 entries where 2KC is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	16

2D diagram of 2KC

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Chemical Component Summary
Name	3-({5-[(4-amino-4-methylpiperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl}amino)-5-bromophenol
Systematic Name (OpenEye OEToolkits)	3-[[5-[(4-azanyl-4-methyl-piperidin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-5-bromanyl-phenol
Formula	C₁₉ H₂₃ Br N₆ O
Molecular Weight	431.33
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Brc1cc(cc(O)c1)Nc2ncnn3ccc(c23)CN4CCC(N)(C)CC4
SMILES	CACTVS	3.385	CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23
SMILES	OpenEye OEToolkits	1.7.6	CC1(CCN(CC1)Cc2ccn3c2c(ncn3)Nc4cc(cc(c4)Br)O)N
Canonical SMILES	CACTVS	3.385	CC1(N)CCN(CC1)Cc2ccn3ncnc(Nc4cc(O)cc(Br)c4)c23
Canonical SMILES	OpenEye OEToolkits	1.7.6	CC1(CCN(CC1)Cc2ccn3c2c(ncn3)Nc4cc(cc(c4)Br)O)N
InChI	InChI	1.03	InChI=1S/C19H23BrN6O/c1-19(21)3-6-25(7-4-19)11-13-2-5-26-17(13)18(22-12-23-26)24-15-8-14(20)9-16(27)10-15/h2,5,8-10,12,27H,3-4,6-7,11,21H2,1H3,(H,22,23,24)
InChIKey	InChI	1.03	DBMRETDBROLHGL-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566890

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