2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide

C27H32N6O3 — CID 4001827

IUPAC2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(N(C)C)cc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C27H32N6O3/c1-19(2)14-15-31-18-28-25-24(31)26(35)33(27(36)32(25)16-20-8-6-5-7-9-20)17-23(34)29-21-10-12-22(13-11-21)30(3)4/h5-13,18-19H,14-17H2,1-4H3,(H,29,34)
InChIKeyBILFWQZGYHKXRN-UHFFFAOYSA-N
MW488.59 g/mol
LogP3.16
Rot. Bonds9

About 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide

2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide (PubChem CID 4001827) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
PubChem CID4001827
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Name2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide
SMILESCC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(N(C)C)cc1)c(=O)n2Cc1ccccc1
InChIInChI=1S/C27H32N6O3/c1-19(2)14-15-31-18-28-25-24(31)26(35)33(27(36)32(25)16-20-8-6-5-7-9-20)17-23(34)29-21-10-12-22(13-11-21)30(3)4/h5-13,18-19H,14-17H2,1-4H3,(H,29,34)
InChIKeyBILFWQZGYHKXRN-UHFFFAOYSA-N
XLogP3.16
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
CID 5132337
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-naphthalen-1-ylacetamide
CID 4519645
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(2,3-dimethylphenyl)acetamide
CID 5030995
methyl 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]acetate
CID 5136693
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(4-chloro-2-methylphenyl)acetamide
CID 3875371
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 4990626
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-ethylphenyl)acetamide
CID 112773973
N-(4-chlorophenyl)-2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)acetamide
CID 26581077
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chloro-4-methylphenyl)acetamide
CID 33109910
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N-(3-chlorophenyl)acetamide
CID 4680324
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(4-phenylmethoxyphenyl)acetamide
CID 5020978
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
CID 3578808

Frequently Asked Questions

What is the IUPAC name of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The IUPAC name of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide (CID 4001827) is 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide.
What is the SMILES notation for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The canonical SMILES for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide is CC(C)CCn1cnc2c1c(=O)n(CC(=O)Nc1ccc(N(C)C)cc1)c(=O)n2Cc1ccccc1.
What is the InChIKey of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
The InChIKey is BILFWQZGYHKXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-19(2)14-15-31-18-28-25-24(31)26(35)33(27(36)32(25)16-20-8-6-5-7-9-20)17-23(34)29-21-10-12-22(13-11-21)30(3)4/h5-13,18-19H,14-17H2,1-4H3,(H,29,34).
What are the key properties of 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide?
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide has a molecular weight of 488.59 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-[4-(dimethylamino)phenyl]acetamide is sourced from PubChem (CID 4001827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).