[3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid

C29H34N8O3 — CID 118420836

About [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid

[3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid (PubChem CID 118420836) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid.

Molecular Properties

• Compound Name: [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid
• PubChem CID: 118420836
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid
• SMILES: O=C(O)NC1CCCC(n2cnc3c(NCc4ccccc4)nc(Nc4ccc(N5CCOCC5)cc4)nc32)C1
• InChI: InChI=1S/C29H34N8O3/c38-29(39)33-22-7-4-8-24(17-22)37-19-31-25-26(30-18-20-5-2-1-3-6-20)34-28(35-27(25)37)32-21-9-11-23(12-10-21)36-13-15-40-16-14-36/h1-3,5-6,9-12,19,22,24,33H,4,7-8,13-18H2,(H,38,39)(H2,30,32,34,35)
• InChIKey: RGQFEWMAZDSFEM-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 129.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid?

The IUPAC name of [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid (CID 118420836) is [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid.

What is the SMILES notation for [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid?

The canonical SMILES for [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid is O=C(O)NC1CCCC(n2cnc3c(NCc4ccccc4)nc(Nc4ccc(N5CCOCC5)cc4)nc32)C1.

What is the InChIKey of [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid?

The InChIKey is RGQFEWMAZDSFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c38-29(39)33-22-7-4-8-24(17-22)37-19-31-25-26(30-18-20-5-2-1-3-6-20)34-28(35-27(25)37)32-21-9-11-23(12-10-21)36-13-15-40-16-14-36/h1-3,5-6,9-12,19,22,24,33H,4,7-8,13-18H2,(H,38,39)(H2,30,32,34,35).

What are the key properties of [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid?

[3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid has a molecular weight of 542.64 g/mol, XLogP of 4.77, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[6-(benzylamino)-2-(4-morpholin-4-ylanilino)purin-9-yl]cyclohexyl]carbamic acid is sourced from PubChem (CID 118420836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).