N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide

C26H28N6O2 — CID 44518649

IUPACN-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide
SMILESCN1C(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)N2CCN=C12
InChIInChI=1S/C26H28N6O2/c1-26(2,3)19-9-5-17(6-10-19)18-7-11-20(12-8-18)29-21(33)15-31-16-28-23-22(31)24(34)30(4)25-27-13-14-32(23)25/h5-12,16H,13-15H2,1-4H3,(H,29,33)
InChIKeyQGAIELAPIKELGT-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.75
Rot. Bonds4

About N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide

N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide (PubChem CID 44518649) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide.

Molecular Properties

Compound NameN-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide
PubChem CID44518649
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC NameN-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide
SMILESCN1C(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)N2CCN=C12
InChIInChI=1S/C26H28N6O2/c1-26(2,3)19-9-5-17(6-10-19)18-7-11-20(12-8-18)29-21(33)15-31-16-28-23-22(31)24(34)30(4)25-27-13-14-32(23)25/h5-12,16H,13-15H2,1-4H3,(H,29,33)
InChIKeyQGAIELAPIKELGT-UHFFFAOYSA-N
XLogP3.75
TPSA82.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide?
The IUPAC name of N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide (CID 44518649) is N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide.
What is the SMILES notation for N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide?
The canonical SMILES for N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide is CN1C(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccc(C(C)(C)C)cc3)cc2)N2CCN=C12.
What is the InChIKey of N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide?
The InChIKey is QGAIELAPIKELGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-26(2,3)19-9-5-17(6-10-19)18-7-11-20(12-8-18)29-21(33)15-31-16-28-23-22(31)24(34)30(4)25-27-13-14-32(23)25/h5-12,16H,13-15H2,1-4H3,(H,29,33).
What are the key properties of N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide?
N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide has a molecular weight of 456.55 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-tert-butylphenyl)phenyl]-2-(5-methyl-4-oxo-7,8-dihydroimidazo[2,1-b]purin-3-yl)acetamide is sourced from PubChem (CID 44518649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).