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

C17H26N6O2 — CID 57498995

IUPAC8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCC(CN)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H26N6O2/c1-11(2)5-8-23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22-7-6-12(9-18)10-22/h5,12H,6-10,18H2,1-4H3
InChIKeyKGBJDLYZTKQYJR-UHFFFAOYSA-N
MW346.44 g/mol
LogP0.18
Rot. Bonds4

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

8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 57498995) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID57498995
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCC(CN)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H26N6O2/c1-11(2)5-8-23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22-7-6-12(9-18)10-22/h5,12H,6-10,18H2,1-4H3
InChIKeyKGBJDLYZTKQYJR-UHFFFAOYSA-N
XLogP0.18
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.18
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-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-3-prop-1-enylpurine-2,6-dione
CID 175372915
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
2-[8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-3-yl]acetamide
CID 57499225
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide
CID 57499300
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-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499202
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
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056
8-[2-aminoethyl(cyclopropylmethyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499385

Frequently Asked Questions

What is the IUPAC name of 8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 57498995) is 8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CC(C)=CCn1c(N2CCC(CN)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is KGBJDLYZTKQYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-11(2)5-8-23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22-7-6-12(9-18)10-22/h5,12H,6-10,18H2,1-4H3.
What are the key properties of 8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 346.44 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 57498995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).