N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide

C22H22N6O3 — CID 985871

IUPACN-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CC(=O)NCc1ccccc1
InChIInChI=1S/C22H22N6O3/c1-27-19-18(20(30)26-22(27)31)28(14-17(29)23-12-15-8-4-2-5-9-15)21(25-19)24-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,23,29)(H,24,25)(H,26,30,31)
InChIKeyPYJRZVNILXAZAB-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.35
Rot. Bonds7

About N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide

N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide (PubChem CID 985871) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
PubChem CID985871
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide
SMILESCn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CC(=O)NCc1ccccc1
InChIInChI=1S/C22H22N6O3/c1-27-19-18(20(30)26-22(27)31)28(14-17(29)23-12-15-8-4-2-5-9-15)21(25-19)24-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,23,29)(H,24,25)(H,26,30,31)
InChIKeyPYJRZVNILXAZAB-UHFFFAOYSA-N
XLogP1.35
TPSA113.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

8-(benzylamino)-3,7-dimethylpurine-2,6-dione
CID 677712
3-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]propanenitrile
CID 3101070
8-(benzylamino)-7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methylpurine-2,6-dione
CID 1115644
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
2-[3-methyl-8-(2-methylpropylamino)-2,6-dioxopurin-7-yl]-N-(2-methylpropyl)acetamide
CID 91901173
8-(benzylamino)-7-[(2R)-3-(4-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 1103217
N-methyl-2-[3-methyl-8-(methylamino)-2,6-dioxopurin-7-yl]acetamide
CID 27370815
2-[3-methyl-8-(2-methylanilino)-2,6-dioxopurin-7-yl]acetic acid
CID 25283433
7-benzyl-8-[(benzylamino)methyl]-3-methylpurine-2,6-dione
CID 43840206
7-benzyl-8-(3-methoxypropylamino)-3-methylpurine-2,6-dione
CID 3157431
2-[8-(benzylamino)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 699817
N-benzyl-2-[2-(benzylamino)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]acetamide
CID 70676682

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The IUPAC name of N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide (CID 985871) is N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide.
What is the SMILES notation for N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The canonical SMILES for N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide is Cn1c(=O)[nH]c(=O)c2c1nc(NCc1ccccc1)n2CC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
The InChIKey is PYJRZVNILXAZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-27-19-18(20(30)26-22(27)31)28(14-17(29)23-12-15-8-4-2-5-9-15)21(25-19)24-13-16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,23,29)(H,24,25)(H,26,30,31).
What are the key properties of N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide?
N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide has a molecular weight of 418.46 g/mol, XLogP of 1.35, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[8-(benzylamino)-3-methyl-2,6-dioxopurin-7-yl]acetamide is sourced from PubChem (CID 985871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).