N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide

C30H30F3N7O2 — CID 117092000

About N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide

N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide (PubChem CID 117092000) has the molecular formula C30H30F3N7O2 and a molecular weight of 577.61 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
• PubChem CID: 117092000
• Molecular Formula: C30H30F3N7O2
• Molecular Weight: 577.61 g/mol
• Exact Mass: 577.24
• IUPAC Name: N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
• SMILES: O=C(NC1CC1)c1ccc(-c2nc(NCCCN3CCCC3=O)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1
• InChI: InChI=1S/C30H30F3N7O2/c31-30(32,33)22-10-4-19(5-11-22)17-40-18-35-25-27(34-14-2-16-39-15-1-3-24(39)41)37-26(38-28(25)40)20-6-8-21(9-7-20)29(42)36-23-12-13-23/h4-11,18,23H,1-3,12-17H2,(H,36,42)(H,34,37,38)
• InChIKey: PLUWOKBHQLYBTA-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 105.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.61
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?

The IUPAC name of N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide (CID 117092000) is N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide.

What is the SMILES notation for N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?

The canonical SMILES for N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide is O=C(NC1CC1)c1ccc(-c2nc(NCCCN3CCCC3=O)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1.

What is the InChIKey of N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?

The InChIKey is PLUWOKBHQLYBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N7O2/c31-30(32,33)22-10-4-19(5-11-22)17-40-18-35-25-27(34-14-2-16-39-15-1-3-24(39)41)37-26(38-28(25)40)20-6-8-21(9-7-20)29(42)36-23-12-13-23/h4-11,18,23H,1-3,12-17H2,(H,36,42)(H,34,37,38).

What are the key properties of N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?

N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide has a molecular weight of 577.61 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-4-[6-[3-(2-oxopyrrolidin-1-yl)propylamino]-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide is sourced from PubChem (CID 117092000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).