2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione

C17H27N5O2 — CID 71172441

IUPAC2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione
SMILESC[C@H](CCCCn1c(=O)c2c(nc3n2CCC3)n(C)c1=O)N(C)C
InChIInChI=1S/C17H27N5O2/c1-12(19(2)3)8-5-6-10-22-16(23)14-15(20(4)17(22)24)18-13-9-7-11-21(13)14/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyFNJSYCIKYXGUNY-GFCCVEGCSA-N
MW333.44 g/mol
LogP0.96
Rot. Bonds6

About 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione

2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione (PubChem CID 71172441) has the molecular formula C17H27N5O2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione.

Molecular Properties

Compound Name2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione
PubChem CID71172441
Molecular FormulaC17H27N5O2
Molecular Weight333.44 g/mol
Exact Mass333.22
IUPAC Name2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione
SMILESC[C@H](CCCCn1c(=O)c2c(nc3n2CCC3)n(C)c1=O)N(C)C
InChIInChI=1S/C17H27N5O2/c1-12(19(2)3)8-5-6-10-22-16(23)14-15(20(4)17(22)24)18-13-9-7-11-21(13)14/h12H,5-11H2,1-4H3/t12-/m1/s1
InChIKeyFNJSYCIKYXGUNY-GFCCVEGCSA-N
XLogP0.96
TPSA65.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[(5R)-5-(dimethylamino)hexyl]-8-ethyl-3-methyl-7H-purine-2,6-dione
CID 71083227
8-(aminomethyl)-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-7H-purine-2,6-dione
CID 54426005
7-benzyl-1-[(5R)-5-(dimethylamino)hexyl]-3-methyl-8-(methylaminomethyl)purine-2,6-dione
CID 59997015
6-acetyl-2-[(5R)-5-hydroxyhexyl]-4-methyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 10150076
3-[(5S)-5-(dimethylamino)hexyl]-1-methyl-6-propyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 58164552
9-(3,4-dimethylphenyl)-1-methyl-3-pentyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3383441
2-decyl-4-methyl-7,8-dihydropurino[8,7-b][1,3]thiazole-1,3-dione
CID 3097605
1-[(5R)-5-hydroxyhexyl]-3,7-dimethyl-8-(3-oxobutyl)purine-2,6-dione
CID 58164568
3,7-dimethyl-1-(5-methylheptyl)purine-2,6-dione
CID 130281460
9-(3,4-dimethylphenyl)-3-(3-hydroxypropyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 4886238
9-(3,4-dimethylphenyl)-1-methyl-3-propyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3702927
4-methyl-2-octadecyl-6-phenyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 82018337

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione?
The IUPAC name of 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione (CID 71172441) is 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione.
What is the SMILES notation for 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione?
The canonical SMILES for 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione is C[C@H](CCCCn1c(=O)c2c(nc3n2CCC3)n(C)c1=O)N(C)C.
What is the InChIKey of 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione?
The InChIKey is FNJSYCIKYXGUNY-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H27N5O2/c1-12(19(2)3)8-5-6-10-22-16(23)14-15(20(4)17(22)24)18-13-9-7-11-21(13)14/h12H,5-11H2,1-4H3/t12-/m1/s1.
What are the key properties of 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione?
2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione has a molecular weight of 333.44 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-(dimethylamino)hexyl]-4-methyl-7,8-dihydro-6H-purino[7,8-a]pyrrole-1,3-dione is sourced from PubChem (CID 71172441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).