N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide

C31H27F3N6O2 — CID 117086884

IUPACN-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(NCCOc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1
InChIInChI=1S/C31H27F3N6O2/c32-31(33,34)23-12-6-20(7-13-23)18-40-19-36-26-28(35-16-17-42-25-4-2-1-3-5-25)38-27(39-29(26)40)21-8-10-22(11-9-21)30(41)37-24-14-15-24/h1-13,19,24H,14-18H2,(H,37,41)(H,35,38,39)
InChIKeyBXMAKQWZMKDSTO-UHFFFAOYSA-N
MW572.59 g/mol
LogP5.94
Rot. Bonds10

About N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide

N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide (PubChem CID 117086884) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
PubChem CID117086884
Molecular FormulaC31H27F3N6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC NameN-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2nc(NCCOc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1
InChIInChI=1S/C31H27F3N6O2/c32-31(33,34)23-12-6-20(7-13-23)18-40-19-36-26-28(35-16-17-42-25-4-2-1-3-5-25)38-27(39-29(26)40)21-8-10-22(11-9-21)30(41)37-24-14-15-24/h1-13,19,24H,14-18H2,(H,37,41)(H,35,38,39)
InChIKeyBXMAKQWZMKDSTO-UHFFFAOYSA-N
XLogP5.94
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 55.94
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 N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide (CID 117086884) is N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide is O=C(NC1CC1)c1ccc(-c2nc(NCCOc3ccccc3)c3ncn(Cc4ccc(C(F)(F)F)cc4)c3n2)cc1.
What is the InChIKey of N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?
The InChIKey is BXMAKQWZMKDSTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c32-31(33,34)23-12-6-20(7-13-23)18-40-19-36-26-28(35-16-17-42-25-4-2-1-3-5-25)38-27(39-29(26)40)21-8-10-22(11-9-21)30(41)37-24-14-15-24/h1-13,19,24H,14-18H2,(H,37,41)(H,35,38,39).
What are the key properties of N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide?
N-cyclopropyl-4-[6-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide has a molecular weight of 572.59 g/mol, XLogP of 5.94, 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-(2-phenoxyethylamino)-9-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]benzamide is sourced from PubChem (CID 117086884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).