N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide

C21H22N8O — CID 117088567

IUPACN-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc3nc(Nc4cccc(N(C)C)c4)[nH]c23)cc1
InChIInChI=1S/C21H22N8O/c1-13(30)24-14-7-9-15(10-8-14)25-19-18-20(23-12-22-19)28-21(27-18)26-16-5-4-6-17(11-16)29(2)3/h4-12H,1-3H3,(H,24,30)(H3,22,23,25,26,27,28)
InChIKeyKJCNSDWFDQQZOR-UHFFFAOYSA-N
MW402.46 g/mol
LogP3.86
Rot. Bonds6

About N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide

N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide (PubChem CID 117088567) has the molecular formula C21H22N8O and a molecular weight of 402.46 g/mol. Its IUPAC name is N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide
PubChem CID117088567
Molecular FormulaC21H22N8O
Molecular Weight402.46 g/mol
Exact Mass402.19
IUPAC NameN-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc3nc(Nc4cccc(N(C)C)c4)[nH]c23)cc1
InChIInChI=1S/C21H22N8O/c1-13(30)24-14-7-9-15(10-8-14)25-19-18-20(23-12-22-19)28-21(27-18)26-16-5-4-6-17(11-16)29(2)3/h4-12H,1-3H3,(H,24,30)(H3,22,23,25,26,27,28)
InChIKeyKJCNSDWFDQQZOR-UHFFFAOYSA-N
XLogP3.86
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide with MolForge

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Related Compounds

8-N-[3-(dimethylamino)phenyl]-6-N-[2-[di(propan-2-yl)amino]ethyl]-7H-purine-6,8-diamine
CID 117091695
6-N-methyl-8-N-phenyl-7H-purine-6,8-diamine
CID 13199460
3-N,3-N-dimethyl-1-N-pyrido[2,3-d]pyrimidin-4-ylbenzene-1,3-diamine
CID 110435229
2-N-[3-(dimethylamino)phenyl]-3H-benzimidazole-2,5-diamine
CID 115376072
N-[3-[[3-(dimethylamino)phenyl]carbamoylamino]phenyl]acetamide
CID 108884172
4-[3-(dimethylamino)anilino]pyrrolo[2,3-d]pyrimidine-7-carboxylic acid
CID 69034806
1-N-(6-hydrazinyl-5-methylpyrimidin-4-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 113297977
N-[4-[[2-[3-(dimethylamino)anilino]-9-thiophen-3-ylpurin-6-yl]amino]phenyl]acetamide
CID 117080227
1-N-(2-chloro-7H-purin-6-yl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 104787440
2-N-[3-(dimethylamino)phenyl]pyridine-2,3-diamine
CID 115376029
4-N-[3-(dimethylamino)phenyl]-6-propoxypyrimidine-4,5-diamine
CID 115376024
2-[3-(dimethylamino)anilino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 136780088

Frequently Asked Questions

What is the IUPAC name of N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide?
The IUPAC name of N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide (CID 117088567) is N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc3nc(Nc4cccc(N(C)C)c4)[nH]c23)cc1.
What is the InChIKey of N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide?
The InChIKey is KJCNSDWFDQQZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O/c1-13(30)24-14-7-9-15(10-8-14)25-19-18-20(23-12-22-19)28-21(27-18)26-16-5-4-6-17(11-16)29(2)3/h4-12H,1-3H3,(H,24,30)(H3,22,23,25,26,27,28).
What are the key properties of N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide?
N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide has a molecular weight of 402.46 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[8-[3-(dimethylamino)anilino]-7H-purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117088567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).