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

C18H25ClN6O2 — CID 66954234

IUPAC8-(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
SMILESCC(C)=CCn1c(N2CCC3CNC=C32)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C18H24N6O2.ClH/c1-11(2)5-7-24-14-15(21(3)18(26)22(4)16(14)25)20-17(24)23-8-6-12-9-19-10-13(12)23;/h5,10,12,19H,6-9H2,1-4H3;1H
InChIKeyAXXHPZBHFPJNKJ-UHFFFAOYSA-N
MW392.89 g/mol
LogP1.09
Rot. Bonds3

About 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

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 (PubChem CID 66954234) has the molecular formula C18H25ClN6O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID66954234
Molecular FormulaC18H25ClN6O2
Molecular Weight392.89 g/mol
Exact Mass392.17
IUPAC Name8-(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
SMILESCC(C)=CCn1c(N2CCC3CNC=C32)nc2c1c(=O)n(C)c(=O)n2C.Cl
InChIInChI=1S/C18H24N6O2.ClH/c1-11(2)5-7-24-14-15(21(3)18(26)22(4)16(14)25)20-17(24)23-8-6-12-9-19-10-13(12)23;/h5,10,12,19H,6-9H2,1-4H3;1H
InChIKeyAXXHPZBHFPJNKJ-UHFFFAOYSA-N
XLogP1.09
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-phenacylpurine-2,6-dione;hydrochloride
CID 66953730
2-[8-(3,3a,4,5-tetrahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-methyl-2,6-dioxo-1-phenacylpurin-7-yl]acetic acid;hydrochloride
CID 66953383
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995
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-4-yloxypurine-2,6-dione
CID 73356668
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
8-[(3aR,6aR)-2,3,3a,5,6,6a-hexahydro-1H-pyrrolo[3,2-b]pyrrol-4-yl]-1-ethyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 68688839
8-[2-(aminomethyl)cyclopentyl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499379
8-[2-aminoethyl(cyclopropyl)amino]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499384
2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide
CID 57499300
8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-3-prop-1-enylpurine-2,6-dione
CID 175372915
1,3-dimethyl-7-(3-methylbut-2-enyl)-8-(piperidin-2-ylmethylamino)purine-2,6-dione
CID 57498976

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)=CCn1c(N2CCC3CNC=C32)nc2c1c(=O)n(C)c(=O)n2C.Cl.
What is the InChIKey of 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?
The InChIKey is AXXHPZBHFPJNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.ClH/c1-11(2)5-7-24-14-15(21(3)18(26)22(4)16(14)25)20-17(24)23-8-6-12-9-19-10-13(12)23;/h5,10,12,19H,6-9H2,1-4H3;1H.
What are the key properties of 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?
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 has a molecular weight of 392.89 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66954234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).