1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one

C32H35F3N8O2 — CID 117081067

About 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one

1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117081067) has the molecular formula C32H35F3N8O2 and a molecular weight of 620.68 g/mol. Its IUPAC name is 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 117081067
• Molecular Formula: C32H35F3N8O2
• Molecular Weight: 620.68 g/mol
• Exact Mass: 620.28
• IUPAC Name: 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
• SMILES: CN1CCN(C(=O)c2ccc(-c3nc(NCCCN4CCCC4=O)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1
• InChI: InChI=1S/C32H35F3N8O2/c1-40-16-18-42(19-17-40)31(45)24-9-7-23(8-10-24)28-38-29(36-13-3-15-41-14-2-4-26(41)44)27-30(39-28)43(21-37-27)20-22-5-11-25(12-6-22)32(33,34)35/h5-12,21H,2-4,13-20H2,1H3,(H,36,38,39)
• InChIKey: QVNLWICTUZPWSY-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 99.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.68
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117081067) is 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?

The canonical SMILES for 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is CN1CCN(C(=O)c2ccc(-c3nc(NCCCN4CCCC4=O)c4ncn(Cc5ccc(C(F)(F)F)cc5)c4n3)cc2)CC1.

What is the InChIKey of 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?

The InChIKey is QVNLWICTUZPWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3N8O2/c1-40-16-18-42(19-17-40)31(45)24-9-7-23(8-10-24)28-38-29(36-13-3-15-41-14-2-4-26(41)44)27-30(39-28)43(21-37-27)20-22-5-11-25(12-6-22)32(33,34)35/h5-12,21H,2-4,13-20H2,1H3,(H,36,38,39).

What are the key properties of 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?

1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 620.68 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117081067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).