8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C18H27N5O2 — CID 57499379

IUPAC8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(C2CCCC2CN)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H27N5O2/c1-11(2)8-9-23-14-16(21(3)18(25)22(4)17(14)24)20-15(23)13-7-5-6-12(13)10-19/h8,12-13H,5-7,9-10,19H2,1-4H3
InChIKeyGOVZJOUBOQYMFO-UHFFFAOYSA-N
MW345.45 g/mol
LogP1.24
Rot. Bonds4

About 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione

8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 57499379) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID57499379
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Name8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(C2CCCC2CN)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C18H27N5O2/c1-11(2)8-9-23-14-16(21(3)18(25)22(4)17(14)24)20-15(23)13-7-5-6-12(13)10-19/h8,12-13H,5-7,9-10,19H2,1-4H3
InChIKeyGOVZJOUBOQYMFO-UHFFFAOYSA-N
XLogP1.24
TPSA87.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(2-amino-1-cyclopentylethyl)-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 66724456
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995
8-[2-aminoethyl(cyclopropyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499384
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
tert-butyl N-[3-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]cyclohexyl]carbamate
CID 66723769
8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499385
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
CID 57498976
8-cyclopentyl-7-[(Z)-4-methoxy-3-methylbut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 167806740
8-[1-aminopropan-2-yl(methyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499388
8-[2-(aminomethyl)cyclohexyl]oxy-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66962908
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

Frequently Asked Questions

What is the IUPAC name of 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 57499379) is 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CC(C)=CCn1c(C2CCCC2CN)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is GOVZJOUBOQYMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2/c1-11(2)8-9-23-14-16(21(3)18(25)22(4)17(14)24)20-15(23)13-7-5-6-12(13)10-19/h8,12-13H,5-7,9-10,19H2,1-4H3.
What are the key properties of 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 345.45 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 57499379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).