4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid

C17H26N6O5 — CID 45024292

IUPAC4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)N1C(N2CCN(C(=O)CCC(=O)O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H26N6O5/c1-10(2)23-13-14(20(3)17(28)19-15(13)27)18-16(23)22-8-6-21(7-9-22)11(24)4-5-12(25)26/h10,13-14H,4-9H2,1-3H3,(H,25,26)(H,19,27,28)
InChIKeyFXIBCOAJEAFXPZ-UHFFFAOYSA-N
MW394.43 g/mol
LogP-1.05
Rot. Bonds4

About 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid

4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid (PubChem CID 45024292) has the molecular formula C17H26N6O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid
PubChem CID45024292
Molecular FormulaC17H26N6O5
Molecular Weight394.43 g/mol
Exact Mass394.20
IUPAC Name4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid
SMILESCC(C)N1C(N2CCN(C(=O)CCC(=O)O)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H26N6O5/c1-10(2)23-13-14(20(3)17(28)19-15(13)27)18-16(23)22-8-6-21(7-9-22)11(24)4-5-12(25)26/h10,13-14H,4-9H2,1-3H3,(H,25,26)(H,19,27,28)
InChIKeyFXIBCOAJEAFXPZ-UHFFFAOYSA-N
XLogP-1.05
TPSA125.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 5-1.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

(2S)-4-oxo-1-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine-1-carbonyl]azetidine-2-carboxylic acid
CID 141978749
ethane;(2S)-4-oxo-1-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine-1-carbonyl]piperazin-1-yl]methyl]azetidine-2-carboxylic acid;2-propylguanidine
CID 141978751
3-(3-Methyl-2,6-dioxo-8-piperidin-1-yl-4,5-dihydropurin-7-yl)propanoic acid
CID 73257365
3-(3,7-Dibutyl-2,6-dioxo-4,5-dihydropurin-8-yl)propanoic acid
CID 74570315
2-[8-(4-Ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74776522
3-(3-Butyl-2,6-dioxo-7-pentyl-4,5-dihydropurin-8-yl)propanoic acid
CID 78333346
(2S)-4-oxo-1-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)piperazine-1-carbonyl]piperazin-1-yl]methyl]azetidine-2-carboxylic acid
CID 141978752

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid (CID 45024292) is 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid is CC(C)N1C(N2CCN(C(=O)CCC(=O)O)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid?
The InChIKey is FXIBCOAJEAFXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O5/c1-10(2)23-13-14(20(3)17(28)19-15(13)27)18-16(23)22-8-6-21(7-9-22)11(24)4-5-12(25)26/h10,13-14H,4-9H2,1-3H3,(H,25,26)(H,19,27,28).
What are the key properties of 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid?
4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid has a molecular weight of 394.43 g/mol, XLogP of -1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)piperazin-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 45024292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).