N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide

C29H34N8O2 — CID 117086882

About N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide

N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide (PubChem CID 117086882) has the molecular formula C29H34N8O2 and a molecular weight of 526.65 g/mol. Its IUPAC name is N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide
• PubChem CID: 117086882
• Molecular Formula: C29H34N8O2
• Molecular Weight: 526.65 g/mol
• Exact Mass: 526.28
• IUPAC Name: N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3C2CCCCC2)cc1
• InChI: InChI=1S/C29H34N8O2/c1-20(38)31-21-7-9-22(10-8-21)32-27-26-28(37(19-30-26)25-5-3-2-4-6-25)35-29(34-27)33-23-11-13-24(14-12-23)36-15-17-39-18-16-36/h7-14,19,25H,2-6,15-18H2,1H3,(H,31,38)(H2,32,33,34,35)
• InChIKey: RKJMZATUFZGBNH-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.65
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
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 N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide (CID 117086882) is N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide.

What is the SMILES notation for N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide?

The canonical SMILES for N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3C2CCCCC2)cc1.

What is the InChIKey of N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide?

The InChIKey is RKJMZATUFZGBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O2/c1-20(38)31-21-7-9-22(10-8-21)32-27-26-28(37(19-30-26)25-5-3-2-4-6-25)35-29(34-27)33-23-11-13-24(14-12-23)36-15-17-39-18-16-36/h7-14,19,25H,2-6,15-18H2,1H3,(H,31,38)(H2,32,33,34,35).

What are the key properties of N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide?

N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide has a molecular weight of 526.65 g/mol, XLogP of 5.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[9-cyclohexyl-2-(4-morpholin-4-ylanilino)purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117086882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).