7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

C15H25ClN6O2 — CID 120771351

IUPAC7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCN2CCC(C)(CN)C2)n(C)c1=O
InChIInChI=1S/C15H24N6O2.ClH/c1-15(8-16)4-5-20(9-15)6-7-21-10-17-12-11(21)13(22)19(3)14(23)18(12)2;/h10H,4-9,16H2,1-3H3;1H
InChIKeyMKJPXRJXSMDBPA-UHFFFAOYSA-N
MW356.86 g/mol
LogP-0.47
Rot. Bonds4

About 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride

7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (PubChem CID 120771351) has the molecular formula C15H25ClN6O2 and a molecular weight of 356.86 g/mol. Its IUPAC name is 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
PubChem CID120771351
Molecular FormulaC15H25ClN6O2
Molecular Weight356.86 g/mol
Exact Mass356.17
IUPAC Name7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
SMILESCl.Cn1c(=O)c2c(ncn2CCN2CCC(C)(CN)C2)n(C)c1=O
InChIInChI=1S/C15H24N6O2.ClH/c1-15(8-16)4-5-20(9-15)6-7-21-10-17-12-11(21)13(22)19(3)14(23)18(12)2;/h10H,4-9,16H2,1-3H3;1H
InChIKeyMKJPXRJXSMDBPA-UHFFFAOYSA-N
XLogP-0.47
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.86
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride with MolForge

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Related Compounds

7-(2-aminoethyl)-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 2965224
1,3-dimethyl-7-(2-morpholin-4-ylethyl)purine-2,6-dione
CID 736564
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
7-[2-(4-acetylpiperazin-1-yl)ethyl]-1,3-dimethylpurine-2,6-dione
CID 31310638
1,3-dimethyl-7-[2-(4-methyl-1-oxa-9-azaspiro[5.5]undec-4-en-9-yl)ethyl]purine-2,6-dione
CID 163309791
1,3-dimethyl-7-[2-(5-oxo-1,4-diazepan-1-yl)ethyl]purine-2,6-dione
CID 56809659
1,3-dimethyl-7-(3-piperidin-1-ylpropyl)purine-2,6-dione
CID 110175958
5-[[3-(aminomethyl)-3-methylpyrrolidin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione;hydrochloride
CID 120780767
bis(7-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione);methane;hydrochloride
CID 158526882
7-[2-(diethylamino)ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 28328
1,3-dimethyl-7-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethyl]purine-2,6-dione
CID 167796880
1,3-dimethyl-7-[2-[4-(4-nitrophenyl)piperazin-1-yl]ethyl]purine-2,6-dione;hydroiodide
CID 51042419

Frequently Asked Questions

What is the IUPAC name of 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The IUPAC name of 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride (CID 120771351) is 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride.
What is the SMILES notation for 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The canonical SMILES for 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is Cl.Cn1c(=O)c2c(ncn2CCN2CCC(C)(CN)C2)n(C)c1=O.
What is the InChIKey of 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
The InChIKey is MKJPXRJXSMDBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2.ClH/c1-15(8-16)4-5-20(9-15)6-7-21-10-17-12-11(21)13(22)19(3)14(23)18(12)2;/h10H,4-9,16H2,1-3H3;1H.
What are the key properties of 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride?
7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride has a molecular weight of 356.86 g/mol, XLogP of -0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-1,3-dimethylpurine-2,6-dione;hydrochloride is sourced from PubChem (CID 120771351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).