5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid

C21H33N5O4 — CID 22077546

IUPAC5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid
SMILESCC(C)n1c(=O)n(CCCCC(=O)O)c(=O)c2c1nc(CCC1CCNCC1)n2C
InChIInChI=1S/C21H33N5O4/c1-14(2)26-19-18(20(29)25(21(26)30)13-5-4-6-17(27)28)24(3)16(23-19)8-7-15-9-11-22-12-10-15/h14-15,22H,4-13H2,1-3H3,(H,27,28)
InChIKeyMZPXYMLFXTUJQW-UHFFFAOYSA-N
MW419.53 g/mol
LogP1.66
Rot. Bonds9

About 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid

5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid (PubChem CID 22077546) has the molecular formula C21H33N5O4 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid
PubChem CID22077546
Molecular FormulaC21H33N5O4
Molecular Weight419.53 g/mol
Exact Mass419.25
IUPAC Name5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid
SMILESCC(C)n1c(=O)n(CCCCC(=O)O)c(=O)c2c1nc(CCC1CCNCC1)n2C
InChIInChI=1S/C21H33N5O4/c1-14(2)26-19-18(20(29)25(21(26)30)13-5-4-6-17(27)28)24(3)16(23-19)8-7-15-9-11-22-12-10-15/h14-15,22H,4-13H2,1-3H3,(H,27,28)
InChIKeyMZPXYMLFXTUJQW-UHFFFAOYSA-N
XLogP1.66
TPSA111.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid with MolForge

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Related Compounds

methyl 5-[3-(2-amino-2-oxoethyl)-9-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)purin-1-yl]pentanoate
CID 67845730
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
4-[[1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]butanoic acid;dihydrobromide
CID 139646973
1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
CID 82464569
1-ethyl-7-methyl-3-propan-2-yl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464563
6-piperidin-4-ylhexanoic acid;hydrochloride
CID 175496975
3-[[6-methoxy-1-methyl-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 67845712
4-[2-(2-cyclohexylethyl)-6-methylimidazo[4,5-b]pyridin-3-yl]butanoic acid
CID 82070609
2-methyl-3-(3-piperidin-4-ylpropyl)quinazolin-4-one
CID 20717835
8-(methoxymethyl)-3,7-dimethyl-1-piperidin-4-ylpurine-2,6-dione
CID 82466184
1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464565
4-(1,3,9-trimethyl-2,6-dioxopurin-8-yl)butanoic acid
CID 82463679

Frequently Asked Questions

What is the IUPAC name of 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid?
The IUPAC name of 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid (CID 22077546) is 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid?
The canonical SMILES for 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid is CC(C)n1c(=O)n(CCCCC(=O)O)c(=O)c2c1nc(CCC1CCNCC1)n2C.
What is the InChIKey of 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid?
The InChIKey is MZPXYMLFXTUJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O4/c1-14(2)26-19-18(20(29)25(21(26)30)13-5-4-6-17(27)28)24(3)16(23-19)8-7-15-9-11-22-12-10-15/h14-15,22H,4-13H2,1-3H3,(H,27,28).
What are the key properties of 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid?
5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid has a molecular weight of 419.53 g/mol, XLogP of 1.66, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-methyl-2,6-dioxo-8-(2-piperidin-4-ylethyl)-3-propan-2-ylpurin-1-yl]pentanoic acid is sourced from PubChem (CID 22077546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).