4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide

C22H21N7O2 — CID 117080367

IUPAC4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C22H21N7O2/c23-19(30)14-1-3-15(4-2-14)20-27-21-18(24-13-25-21)22(28-20)26-16-5-7-17(8-6-16)29-9-11-31-12-10-29/h1-8,13H,9-12H2,(H2,23,30)(H2,24,25,26,27,28)
InChIKeyYJMMWZGMZDKSDR-UHFFFAOYSA-N
MW415.46 g/mol
LogP2.70
Rot. Bonds5

About 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide

4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide (PubChem CID 117080367) has the molecular formula C22H21N7O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide.

Molecular Properties

Compound Name4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide
PubChem CID117080367
Molecular FormulaC22H21N7O2
Molecular Weight415.46 g/mol
Exact Mass415.18
IUPAC Name4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide
SMILESNC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]cnc3n2)cc1
InChIInChI=1S/C22H21N7O2/c23-19(30)14-1-3-15(4-2-14)20-27-21-18(24-13-25-21)22(28-20)26-16-5-7-17(8-6-16)29-9-11-31-12-10-29/h1-8,13H,9-12H2,(H2,23,30)(H2,24,25,26,27,28)
InChIKeyYJMMWZGMZDKSDR-UHFFFAOYSA-N
XLogP2.70
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)-N-(4-morpholin-4-ylphenyl)-7H-purin-6-amine
CID 117079432
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-morpholin-4-ylethyl)-7H-purin-6-amine
CID 71109457
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
5-(1H-benzimidazol-4-yl)-6-methyl-3-(4-morpholin-4-ylanilino)pyrazine-2-carboxamide
CID 175847932
3-[[5-(4-morpholin-4-ylanilino)-4-oxo-3H-pyrido[4,3-d]pyrimidin-7-yl]amino]benzamide
CID 135870890
4-[8-(4-morpholin-4-ylanilino)-[1,2,4]triazolo[1,5-a]pyridin-5-yl]benzamide
CID 24947567
4-[3-ethyl-8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-5-yl]benzamide
CID 59023071
2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
CID 118413153
2-(6-morpholin-4-yl-3-pyridinyl)-N-(3,4,5-trimethoxyphenyl)-7H-purin-6-amine
CID 117091578
6-[4-(dimethylamino)phenyl]-N-(4-morpholin-4-ylphenyl)-7H-purin-2-amine
CID 174581810
6-N-[(4S)-dithian-4-yl]-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 146282299
ethyl 4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidine-1-carboxylate;6-N-(4-methoxyphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;6-N-(3-methylphenyl)-2-N-(4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
CID 158846133

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide?
The IUPAC name of 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide (CID 117080367) is 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide.
What is the SMILES notation for 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide?
The canonical SMILES for 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide is NC(=O)c1ccc(-c2nc(Nc3ccc(N4CCOCC4)cc3)c3[nH]cnc3n2)cc1.
What is the InChIKey of 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide?
The InChIKey is YJMMWZGMZDKSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2/c23-19(30)14-1-3-15(4-2-14)20-27-21-18(24-13-25-21)22(28-20)26-16-5-7-17(8-6-16)29-9-11-31-12-10-29/h1-8,13H,9-12H2,(H2,23,30)(H2,24,25,26,27,28).
What are the key properties of 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide?
4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide has a molecular weight of 415.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-morpholin-4-ylanilino)-7H-purin-2-yl]benzamide is sourced from PubChem (CID 117080367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).