1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione

C15H25N5O2 — CID 82466417

IUPAC1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione
SMILESCC(C)Cn1c(=O)n(CCN)c(=O)c2c1nc(C(C)C)n2C
InChIInChI=1S/C15H25N5O2/c1-9(2)8-20-13-11(18(5)12(17-13)10(3)4)14(21)19(7-6-16)15(20)22/h9-10H,6-8,16H2,1-5H3
InChIKeyLZUHJBWROOYAOS-UHFFFAOYSA-N
MW307.40 g/mol
LogP0.63
Rot. Bonds5

About 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione

1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione (PubChem CID 82466417) has the molecular formula C15H25N5O2 and a molecular weight of 307.40 g/mol. Its IUPAC name is 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione.

Molecular Properties

Compound Name1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione
PubChem CID82466417
Molecular FormulaC15H25N5O2
Molecular Weight307.40 g/mol
Exact Mass307.20
IUPAC Name1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione
SMILESCC(C)Cn1c(=O)n(CCN)c(=O)c2c1nc(C(C)C)n2C
InChIInChI=1S/C15H25N5O2/c1-9(2)8-20-13-11(18(5)12(17-13)10(3)4)14(21)19(7-6-16)15(20)22/h9-10H,6-8,16H2,1-5H3
InChIKeyLZUHJBWROOYAOS-UHFFFAOYSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-aminoethyl)-8-cyclopropyl-7-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466419
1-(2-aminoethyl)-3-butan-2-yl-7-methyl-8-propan-2-ylpurine-2,6-dione
CID 82466394
1-(3-aminopropyl)-7,8-dimethyl-3-(2-methylpropyl)purine-2,6-dione
CID 82466407
1-(2-aminobutyl)-3-ethyl-7-methyl-8-propan-2-ylpurine-2,6-dione
CID 82466246
1-(2-aminoethyl)-7-methyl-8-(2-methylpropyl)-3-propylpurine-2,6-dione
CID 82466304
1-(3-aminopropyl)-3,7-diethyl-8-propan-2-ylpurine-2,6-dione
CID 82466554
1-(2-aminoethyl)-7-methyl-3,8-dipropylpurine-2,6-dione
CID 82466297
1,7-dimethyl-8-(methylamino)-3-(2-methylpropyl)purine-2,6-dione
CID 82464966
1-(2-aminoethyl)-3-butyl-8-ethyl-7-methylpurine-2,6-dione
CID 82466367
7-(1-aminopropan-2-yl)-1-methyl-8-propan-2-yl-3-propylpurine-2,6-dione
CID 82465885
7-(2-aminoethyl)-3-ethyl-1-methyl-8-(2-methylpropyl)purine-2,6-dione
CID 82465846
1-(2-aminoethyl)-3,7-diethyl-8-propylpurine-2,6-dione
CID 82466550

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione?
The IUPAC name of 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione (CID 82466417) is 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione.
What is the SMILES notation for 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione?
The canonical SMILES for 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione is CC(C)Cn1c(=O)n(CCN)c(=O)c2c1nc(C(C)C)n2C.
What is the InChIKey of 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione?
The InChIKey is LZUHJBWROOYAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2/c1-9(2)8-20-13-11(18(5)12(17-13)10(3)4)14(21)19(7-6-16)15(20)22/h9-10H,6-8,16H2,1-5H3.
What are the key properties of 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione?
1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione has a molecular weight of 307.40 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-7-methyl-3-(2-methylpropyl)-8-propan-2-ylpurine-2,6-dione is sourced from PubChem (CID 82466417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).