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

C29H31F3N8O2 — CID 117081452

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

1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117081452) has the molecular formula C29H31F3N8O2 and a molecular weight of 580.62 g/mol. Its IUPAC name is 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
• PubChem CID: 117081452
• Molecular Formula: C29H31F3N8O2
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.25
• IUPAC Name: 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
• SMILES: O=C1CCCN1CCCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H31F3N8O2/c30-29(31,32)22-7-4-20(5-8-22)18-40-19-35-25-27(33-10-2-12-39-11-1-3-24(39)41)36-26(37-28(25)40)21-6-9-23(34-17-21)38-13-15-42-16-14-38/h4-9,17,19H,1-3,10-16,18H2,(H,33,36,37)
• InChIKey: HORILDPAIBACJK-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?

The IUPAC name of 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117081452) is 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.

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

The canonical SMILES for 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is O=C1CCCN1CCCNc1nc(-c2ccc(N3CCOCC3)nc2)nc2c1ncn2Cc1ccc(C(F)(F)F)cc1.

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

The InChIKey is HORILDPAIBACJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N8O2/c30-29(31,32)22-7-4-20(5-8-22)18-40-19-35-25-27(33-10-2-12-39-11-1-3-24(39)41)36-26(37-28(25)40)21-6-9-23(34-17-21)38-13-15-42-16-14-38/h4-9,17,19H,1-3,10-16,18H2,(H,33,36,37).

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

1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 580.62 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[2-(6-morpholin-4-yl-3-pyridinyl)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117081452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).