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

C22H26F3N7O — CID 117079941

IUPAC1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCCNc1nc(NCCCN2CCCC2=O)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C22H26F3N7O/c1-2-26-21-29-19(27-10-4-12-31-11-3-5-17(31)33)18-20(30-21)32(14-28-18)13-15-6-8-16(9-7-15)22(23,24)25/h6-9,14H,2-5,10-13H2,1H3,(H2,26,27,29,30)
InChIKeyBEOIMOVDAPVDOP-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.75
Rot. Bonds9

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

1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (PubChem CID 117079941) has the molecular formula C22H26F3N7O and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
PubChem CID117079941
Molecular FormulaC22H26F3N7O
Molecular Weight461.49 g/mol
Exact Mass461.22
IUPAC Name1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one
SMILESCCNc1nc(NCCCN2CCCC2=O)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIInChI=1S/C22H26F3N7O/c1-2-26-21-29-19(27-10-4-12-31-11-3-5-17(31)33)18-20(30-21)32(14-28-18)13-15-6-8-16(9-7-15)22(23,24)25/h6-9,14H,2-5,10-13H2,1H3,(H2,26,27,29,30)
InChIKeyBEOIMOVDAPVDOP-UHFFFAOYSA-N
XLogP3.75
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one (CID 117079941) is 1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is CCNc1nc(NCCCN2CCCC2=O)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1.
What is the InChIKey of 1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
The InChIKey is BEOIMOVDAPVDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N7O/c1-2-26-21-29-19(27-10-4-12-31-11-3-5-17(31)33)18-20(30-21)32(14-28-18)13-15-6-8-16(9-7-15)22(23,24)25/h6-9,14H,2-5,10-13H2,1H3,(H2,26,27,29,30).
What are the key properties of 1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one?
1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one has a molecular weight of 461.49 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-(ethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-6-yl]amino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 117079941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).