3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide

C20H22N8O3 — CID 51115820

IUPAC3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
SMILESCc1nccn1-c1cc(CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)ccn1
InChIInChI=1S/C20H22N8O3/c1-13-21-7-9-28(13)15-10-14(4-6-22-15)11-23-16(29)5-8-27-12-24-18-17(27)19(30)26(3)20(31)25(18)2/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,23,29)
InChIKeyPBQMZYJYRQFIJA-UHFFFAOYSA-N
MW422.45 g/mol
LogP0.03
Rot. Bonds6

About 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide (PubChem CID 51115820) has the molecular formula C20H22N8O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
PubChem CID51115820
Molecular FormulaC20H22N8O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Name3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
SMILESCc1nccn1-c1cc(CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)ccn1
InChIInChI=1S/C20H22N8O3/c1-13-21-7-9-28(13)15-10-14(4-6-22-15)11-23-16(29)5-8-27-12-24-18-17(27)19(30)26(3)20(31)25(18)2/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,23,29)
InChIKeyPBQMZYJYRQFIJA-UHFFFAOYSA-N
XLogP0.03
TPSA121.63 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1,3-dimethyl-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide
CID 47037452
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(4-methoxyphenyl)methyl]propanamide
CID 6494603
N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]-2-(3-methyl-2-oxobenzimidazol-1-yl)acetamide
CID 55716284
3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
CID 55727875
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
CID 55688518
N-tert-butyl-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6458777
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide
CID 55510284
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
CID 47037193
3-[(2,4-dimethylphenyl)sulfonylamino]-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide
CID 55849533
1,3-dimethyl-7-(3-oxobutyl)purine-2,6-dione
CID 10634405
N-(5-chloro-2-methylphenyl)-3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanamide
CID 6494626
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(2R)-pentan-2-yl]propanamide
CID 27873487

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide?
The IUPAC name of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide (CID 51115820) is 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide.
What is the SMILES notation for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide?
The canonical SMILES for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide is Cc1nccn1-c1cc(CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)ccn1.
What is the InChIKey of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide?
The InChIKey is PBQMZYJYRQFIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O3/c1-13-21-7-9-28(13)15-10-14(4-6-22-15)11-23-16(29)5-8-27-12-24-18-17(27)19(30)26(3)20(31)25(18)2/h4,6-7,9-10,12H,5,8,11H2,1-3H3,(H,23,29).
What are the key properties of 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide?
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide has a molecular weight of 422.45 g/mol, XLogP of 0.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]methyl]propanamide is sourced from PubChem (CID 51115820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).