N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide

C26H29N5O2 — CID 129139972

IUPACN,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C26H29N5O2/c1-5-30(6-2)25(32)19-13-11-18(12-14-19)16-31-24-22(28-26(31)33)15-27-23(29-24)21-10-8-7-9-20(21)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,33)
InChIKeyORYYKGNHJXEDFO-UHFFFAOYSA-N
MW443.55 g/mol
LogP4.44
Rot. Bonds7

About N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide

N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide (PubChem CID 129139972) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide.

Molecular Properties

Compound NameN,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide
PubChem CID129139972
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide
SMILESCCN(CC)C(=O)c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1
InChIInChI=1S/C26H29N5O2/c1-5-30(6-2)25(32)19-13-11-18(12-14-19)16-31-24-22(28-26(31)33)15-27-23(29-24)21-10-8-7-9-20(21)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,33)
InChIKeyORYYKGNHJXEDFO-UHFFFAOYSA-N
XLogP4.44
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide?
The IUPAC name of N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide (CID 129139972) is N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide.
What is the SMILES notation for N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide?
The canonical SMILES for N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide is CCN(CC)C(=O)c1ccc(Cn2c(=O)[nH]c3cnc(-c4ccccc4C(C)C)nc32)cc1.
What is the InChIKey of N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide?
The InChIKey is ORYYKGNHJXEDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-5-30(6-2)25(32)19-13-11-18(12-14-19)16-31-24-22(28-26(31)33)15-27-23(29-24)21-10-8-7-9-20(21)17(3)4/h7-15,17H,5-6,16H2,1-4H3,(H,28,33).
What are the key properties of N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide?
N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide has a molecular weight of 443.55 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[[8-oxo-2-(2-propan-2-ylphenyl)-7H-purin-9-yl]methyl]benzamide is sourced from PubChem (CID 129139972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).