(4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone

C35H35F3N8O2 — CID 117079368

About (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone

(4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone (PubChem CID 117079368) has the molecular formula C35H35F3N8O2 and a molecular weight of 656.71 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone.

Molecular Properties

• Compound Name: (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
• PubChem CID: 117079368
• Molecular Formula: C35H35F3N8O2
• Molecular Weight: 656.71 g/mol
• Exact Mass: 656.28
• IUPAC Name: (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone
• SMILES: CN1CCN(C(=O)c2ccc(-c3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
• InChI: InChI=1S/C35H35F3N8O2/c1-43-14-16-45(17-15-43)34(47)26-6-4-25(5-7-26)31-41-32(40-28-10-12-29(13-11-28)44-18-20-48-21-19-44)30-33(42-31)46(23-39-30)22-24-2-8-27(9-3-24)35(36,37)38/h2-13,23H,14-22H2,1H3,(H,40,41,42)
• InChIKey: PLZGRCSQBKMJAB-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 91.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
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 (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?

The IUPAC name of (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone (CID 117079368) is (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone.

What is the SMILES notation for (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?

The canonical SMILES for (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone is CN1CCN(C(=O)c2ccc(-c3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.

What is the InChIKey of (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?

The InChIKey is PLZGRCSQBKMJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O2/c1-43-14-16-45(17-15-43)34(47)26-6-4-25(5-7-26)31-41-32(40-28-10-12-29(13-11-28)44-18-20-48-21-19-44)30-33(42-31)46(23-39-30)22-24-2-8-27(9-3-24)35(36,37)38/h2-13,23H,14-22H2,1H3,(H,40,41,42).

What are the key properties of (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone?

(4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone has a molecular weight of 656.71 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-methylpiperazin-1-yl)-[4-[6-(4-morpholin-4-ylanilino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]phenyl]methanone is sourced from PubChem (CID 117079368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).