A1A1S

1-[(6R)-6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropteridin-5(6H)-yl]ethan-1-one

Created:	2024-08-13
Last modified:	2025-09-10

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1 entries where A1A1S is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	65
Chiral Atom Count	1
Bond Count	69
Aromatic Bond Count	18

2D diagram of A1A1S

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Chemical Component Summary
Name	1-[(6R)-6-(2,6-dichlorophenyl)-8-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7,8-dihydropteridin-5(6H)-yl]ethan-1-one
Systematic Name (OpenEye OEToolkits)	1-[(6~{R})-6-[2,6-bis(chloranyl)phenyl]-8-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-6,7-dihydropteridin-5-yl]ethanone
Formula	C₂₆ H₂₉ Cl₂ N₇ O
Molecular Weight	526.461
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCN(CC1)c1ccc(Nc2nc3N(C)CC(c4c(Cl)cccc4Cl)N(C(C)=O)c3cn2)cc1
SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc4N([CH](CN(C)c4n3)c5c(Cl)cccc5Cl)C(C)=O)cc2
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1c2cnc(nc2N(CC1c3c(cccc3Cl)Cl)C)Nc4ccc(cc4)N5CCN(CC5)C
Canonical SMILES	CACTVS	3.385	CN1CCN(CC1)c2ccc(Nc3ncc4N([C@@H](CN(C)c4n3)c5c(Cl)cccc5Cl)C(C)=O)cc2
Canonical SMILES	OpenEye OEToolkits	2.0.7	CC(=O)N1c2cnc(nc2N(C[C@H]1c3c(cccc3Cl)Cl)C)Nc4ccc(cc4)N5CCN(CC5)C
InChI	InChI	1.06	InChI=1S/C26H29Cl2N7O/c1-17(36)35-22-15-29-26(30-18-7-9-19(10-8-18)34-13-11-32(2)12-14-34)31-25(22)33(3)16-23(35)24-20(27)5-4-6-21(24)28/h4-10,15,23H,11-14,16H2,1-3H3,(H,29,30,31)/t23-/m0/s1
InChIKey	InChI	1.06	FHEYPSZFLCZUKW-QHCPKHFHSA-N

Related Resource References

Resource Name	Reference
PubChem	176515292

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.