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

C67H76N22O6 — CID 158846133

About 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

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 (PubChem CID 158846133) has the molecular formula C67H76N22O6 and a molecular weight of 1285.49 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158846133
• Molecular Formula: C67H76N22O6
• Molecular Weight: 1285.49 g/mol
• Exact Mass: 1284.63
• IUPAC Name: 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
• SMILES: CCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)CC1.COc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)cc1.Cc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)c1
• InChI: InChI=1S/C23H30N8O3.C22H23N7O2.C22H23N7O/c1-2-34-23(32)31-9-7-17(8-10-31)26-21-19-20(25-15-24-19)28-22(29-21)27-16-3-5-18(6-4-16)30-11-13-33-14-12-30;1-30-18-8-4-15(5-9-18)25-21-19-20(24-14-23-19)27-22(28-21)26-16-2-6-17(7-3-16)29-10-12-31-13-11-29;1-15-3-2-4-17(13-15)25-21-19-20(24-14-23-19)27-22(28-21)26-16-5-7-18(8-6-16)29-9-11-30-12-10-29/h3-6,15,17H,2,7-14H2,1H3,(H3,24,25,26,27,28,29);2-9,14H,10-13H2,1H3,(H3,23,24,25,26,27,28);2-8,13-14H,9-12H2,1H3,(H3,23,24,25,26,27,28)
• InChIKey: IYVYJHDWCRLUAE-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 311.74 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1285.49
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)N1CCC(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)CC1.COc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)cc1.Cc1cccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3nc[nH]c23)c1.

What is the InChIKey of 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?

The InChIKey is IYVYJHDWCRLUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O3.C22H23N7O2.C22H23N7O/c1-2-34-23(32)31-9-7-17(8-10-31)26-21-19-20(25-15-24-19)28-22(29-21)27-16-3-5-18(6-4-16)30-11-13-33-14-12-30;1-30-18-8-4-15(5-9-18)25-21-19-20(24-14-23-19)27-22(28-21)26-16-2-6-17(7-3-16)29-10-12-31-13-11-29;1-15-3-2-4-17(13-15)25-21-19-20(24-14-23-19)27-22(28-21)26-16-5-7-18(8-6-16)29-9-11-30-12-10-29/h3-6,15,17H,2,7-14H2,1H3,(H3,24,25,26,27,28,29);2-9,14H,10-13H2,1H3,(H3,23,24,25,26,27,28);2-8,13-14H,9-12H2,1H3,(H3,23,24,25,26,27,28).

What are the key properties of 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?

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 has a molecular weight of 1285.49 g/mol, XLogP of 10.64, 17 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158846133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).