8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C18H28N6O2 — CID 57499385

IUPAC8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N(CCN)CC2CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H28N6O2/c1-12(2)7-9-24-14-15(21(3)18(26)22(4)16(14)25)20-17(24)23(10-8-19)11-13-5-6-13/h7,13H,5-6,8-11,19H2,1-4H3
InChIKeyFEEKTEULEPUEAN-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.57
Rot. Bonds7

About 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione

8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 57499385) has the molecular formula C18H28N6O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID57499385
Molecular FormulaC18H28N6O2
Molecular Weight360.46 g/mol
Exact Mass360.23
IUPAC Name8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N(CCN)CC2CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H28N6O2/c1-12(2)7-9-24-14-15(21(3)18(26)22(4)16(14)25)20-17(24)23(10-8-19)11-13-5-6-13/h7,13H,5-6,8-11,19H2,1-4H3
InChIKeyFEEKTEULEPUEAN-UHFFFAOYSA-N
XLogP0.57
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-[2-aminoethyl(cyclopropyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499384
8-[1-aminopropan-2-yl(methyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499388
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995
8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499379
8-(2-amino-1-cyclopentylethyl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 66724456
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-piperidin-4-yloxypurine-2,6-dione
CID 73356668
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(1-nitropiperidin-4-yl)purine-2,6-dione
CID 152678385
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
CID 57498976
8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66954234
ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate
CID 57499295
8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499203
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933

Frequently Asked Questions

What is the IUPAC name of 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 57499385) is 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CC(C)=CCn1c(N(CCN)CC2CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is FEEKTEULEPUEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O2/c1-12(2)7-9-24-14-15(21(3)18(26)22(4)16(14)25)20-17(24)23(10-8-19)11-13-5-6-13/h7,13H,5-6,8-11,19H2,1-4H3.
What are the key properties of 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 360.46 g/mol, XLogP of 0.57, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 57499385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).