A1ADB

N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide

Created:	2024-01-19
Last modified:	2024-09-25

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1 entries where A1ADB is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	78
Chiral Atom Count	0
Bond Count	83
Aromatic Bond Count	29

2D diagram of A1ADB

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Chemical Component Summary
Name	N-{3-[(2-amino-6-methylpyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl}-3-[(quinolin-4-yl)amino]benzamide
Systematic Name (OpenEye OEToolkits)	~{N}-[3-[(2-azanyl-6-methyl-pyrimidin-4-yl)amino]-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(quinolin-4-ylamino)benzamide
Formula	C₃₃ H₃₅ N₉ O
Molecular Weight	573.691
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(nc(N)n1)Nc1cc(cc(NC(=O)c2cccc(Nc3ccnc4ccccc43)c2)c1)CN1CCN(C)CC1
SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2cc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)cc(Nc6cc(C)nc(N)n6)c2
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c4cccc5)CN6CCN(CC6)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)Cc2cc(NC(=O)c3cccc(Nc4ccnc5ccccc45)c3)cc(Nc6cc(C)nc(N)n6)c2
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(nc(n1)N)Nc2cc(cc(c2)NC(=O)c3cccc(c3)Nc4ccnc5c4cccc5)CN6CCN(CC6)C
InChI	InChI	1.06	InChI=1S/C33H35N9O/c1-22-16-31(40-33(34)36-22)38-26-17-23(21-42-14-12-41(2)13-15-42)18-27(20-26)39-32(43)24-6-5-7-25(19-24)37-30-10-11-35-29-9-4-3-8-28(29)30/h3-11,16-20H,12-15,21H2,1-2H3,(H,35,37)(H,39,43)(H3,34,36,38,40)
InChIKey	InChI	1.06	HSJHGRCPBQHRPX-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	171990211

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.