1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione

C15H25N5O2 — CID 82466335

IUPAC1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione
SMILESCCc1nc2c(c(=O)n(CC(N)CC)c(=O)n2C(C)C)n1C
InChIInChI=1S/C15H25N5O2/c1-6-10(16)8-19-14(21)12-13(17-11(7-2)18(12)5)20(9(3)4)15(19)22/h9-10H,6-8,16H2,1-5H3
InChIKeySBGRUNUDMGNRAJ-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.78
Rot. Bonds5

About 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione

1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione (PubChem CID 82466335) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione
PubChem CID82466335
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione
SMILESCCc1nc2c(c(=O)n(CC(N)CC)c(=O)n2C(C)C)n1C
InChIInChI=1S/C15H25N5O2/c1-6-10(16)8-19-14(21)12-13(17-11(7-2)18(12)5)20(9(3)4)15(19)22/h9-10H,6-8,16H2,1-5H3
InChIKeySBGRUNUDMGNRAJ-UHFFFAOYSA-N
XLogP0.78
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-7-methyl-8-(methylaminomethyl)-3-propan-2-ylpurine-2,6-dione
CID 82464569
7-(2-aminoethyl)-1,8-diethyl-3-propan-2-ylpurine-2,6-dione
CID 82466091
1-(2-aminobutyl)-3-ethyl-7-methyl-8-propan-2-ylpurine-2,6-dione
CID 82466246
1-(2-aminoethyl)-3-butan-2-yl-8-(methoxymethyl)-7-methylpurine-2,6-dione
CID 82466395
1-ethyl-8-(ethylamino)-7-methyl-3-propan-2-ylpurine-2,6-dione
CID 82464565
1-(2-aminoethyl)-7-ethyl-3-propan-2-yl-8-propylpurine-2,6-dione
CID 82466583
1-(2-aminobutyl)-7-ethyl-3-methylpurine-2,6-dione
CID 82466462
1-(2-aminoethyl)-3-butyl-8-ethyl-7-methylpurine-2,6-dione
CID 82466367
8-ethyl-7-methyl-1-[(4-propan-2-ylphenyl)methyl]-3-propylpurine-2,6-dione
CID 25062127
2-(7-ethyl-1-methyl-2,6-dioxo-3-propan-2-ylpurin-8-yl)acetic acid
CID 82464524
1-(2-aminoethyl)-3-butan-2-yl-7-methyl-8-propan-2-ylpurine-2,6-dione
CID 82466394
8-hydrazinyl-1,7-dimethyl-3-propan-2-ylpurine-2,6-dione
CID 82464557

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione (CID 82466335) is 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione is CCc1nc2c(c(=O)n(CC(N)CC)c(=O)n2C(C)C)n1C.
What is the InChIKey of 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione?
The InChIKey is SBGRUNUDMGNRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-6-10(16)8-19-14(21)12-13(17-11(7-2)18(12)5)20(9(3)4)15(19)22/h9-10H,6-8,16H2,1-5H3.
What are the key properties of 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione?
1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione has a molecular weight of 307.40 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminobutyl)-8-ethyl-7-methyl-3-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 82466335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).