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

C31H29F3N8O2 — CID 117080718

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

N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (PubChem CID 117080718) has the molecular formula C31H29F3N8O2 and a molecular weight of 602.62 g/mol. Its IUPAC name is N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
• PubChem CID: 117080718
• Molecular Formula: C31H29F3N8O2
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.24
• IUPAC Name: N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C31H29F3N8O2/c1-20(43)36-23-6-8-24(9-7-23)37-28-27-29(42(19-35-27)18-21-2-4-22(5-3-21)31(32,33)34)40-30(39-28)38-25-10-12-26(13-11-25)41-14-16-44-17-15-41/h2-13,19H,14-18H2,1H3,(H,36,43)(H2,37,38,39,40)
• InChIKey: LFPZUURPBBOQLA-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 109.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	6.18
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-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide?

The IUPAC name of N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide (CID 117080718) is N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide.

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

The canonical SMILES for N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4CCOCC4)cc3)nc3c2ncn3Cc2ccc(C(F)(F)F)cc2)cc1.

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

The InChIKey is LFPZUURPBBOQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N8O2/c1-20(43)36-23-6-8-24(9-7-23)37-28-27-29(42(19-35-27)18-21-2-4-22(5-3-21)31(32,33)34)40-30(39-28)38-25-10-12-26(13-11-25)41-14-16-44-17-15-41/h2-13,19H,14-18H2,1H3,(H,36,43)(H2,37,38,39,40).

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

N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide has a molecular weight of 602.62 g/mol, XLogP of 6.18, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[2-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]phenyl]acetamide is sourced from PubChem (CID 117080718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).