3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride

C15H23ClN6O3 — CID 119648700

IUPAC3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride
SMILESCNCC1CCCN1C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cl
InChIInChI=1S/C15H22N6O3.ClH/c1-16-7-10-5-4-6-20(10)11(22)8-21-14(23)12-13(17-9-18(12)2)19(3)15(21)24;/h9-10,16H,4-8H2,1-3H3;1H
InChIKeyXDFLOTVDVDVNKV-UHFFFAOYSA-N
MW370.84 g/mol
LogP-0.93
Rot. Bonds4

About 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride

3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride (PubChem CID 119648700) has the molecular formula C15H23ClN6O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride.

Molecular Properties

Compound Name3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride
PubChem CID119648700
Molecular FormulaC15H23ClN6O3
Molecular Weight370.84 g/mol
Exact Mass370.15
IUPAC Name3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride
SMILESCNCC1CCCN1C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cl
InChIInChI=1S/C15H22N6O3.ClH/c1-16-7-10-5-4-6-20(10)11(22)8-21-14(23)12-13(17-9-18(12)2)19(3)15(21)24;/h9-10,16H,4-8H2,1-3H3;1H
InChIKeyXDFLOTVDVDVNKV-UHFFFAOYSA-N
XLogP-0.93
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride with MolForge

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Related Compounds

1-[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-3,7-dimethylpurine-2,6-dione
CID 41218778
N-(cyclopropylmethyl)-1-[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]piperidine-3-carboxamide
CID 55845837
3,7-dimethyl-1-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]purine-2,6-dione
CID 155552199
3,7-dimethyl-1-(2-oxo-2-thiomorpholin-4-ylethyl)purine-2,6-dione
CID 56797112
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 47096637
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 119651054
N-[(3R)-1-cyclopropyl-2-oxopyrrolidin-3-yl]-2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetamide
CID 99780315
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione
CID 119651055
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-methyl-N-pyrrolidin-3-ylacetamide;hydrochloride
CID 119550050
1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]piperidin-2-one;hydrochloride
CID 119651125
(2R)-2-[[2-(3,7-dimethyl-2,6-dioxopurin-1-yl)acetyl]amino]propanoic acid
CID 119369953
3-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1H-benzimidazol-2-one;hydrochloride
CID 119651884

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride?
The IUPAC name of 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride (CID 119648700) is 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride.
What is the SMILES notation for 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride?
The canonical SMILES for 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride is CNCC1CCCN1C(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O.Cl.
What is the InChIKey of 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride?
The InChIKey is XDFLOTVDVDVNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O3.ClH/c1-16-7-10-5-4-6-20(10)11(22)8-21-14(23)12-13(17-9-18(12)2)19(3)15(21)24;/h9-10,16H,4-8H2,1-3H3;1H.
What are the key properties of 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride?
3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride has a molecular weight of 370.84 g/mol, XLogP of -0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]purine-2,6-dione;hydrochloride is sourced from PubChem (CID 119648700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).