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

C17H26N6O2 — CID 66724249

IUPAC8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H26N6O2/c1-11(2)7-9-23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22-8-5-6-12(18)10-22/h7,12H,5-6,8-10,18H2,1-4H3/t12-/m0/s1
InChIKeyPGUDEELHWPODPT-LBPRGKRZSA-N
MW346.44 g/mol
LogP0.33
Rot. Bonds3

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

8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 66724249) has the molecular formula C17H26N6O2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID66724249
Molecular FormulaC17H26N6O2
Molecular Weight346.44 g/mol
Exact Mass346.21
IUPAC Name8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C17H26N6O2/c1-11(2)7-9-23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22-8-5-6-12(18)10-22/h7,12H,5-6,8-10,18H2,1-4H3/t12-/m0/s1
InChIKeyPGUDEELHWPODPT-LBPRGKRZSA-N
XLogP0.33
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.44
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione with MolForge

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Related Compounds

Pentifylline
CID 70569
7-BU-8-((2-(Dimethylamino)ethyl)amino)-3-methyl-3,7-dihydro-1H-purine-2,6-dione
CID 663235
7-Butyl-3-methyl-8-(propylamino)-3,7-dihydro-1H-purine-2,6-dione
CID 663503
1,3-dimethyl-8-[(4-methylpiperazin-1-yl)methyl]-7-pentyl-3,7-dihydro-1H-purine-2,6-dione
CID 3794582
3,7-dibutyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 350767
7-(3-CL-2-Butenyl)-1,3-DI-ME-8-(1-pyrrolidinyl)-3,7-dihydro-1H-purine-2,6-dione
CID 6341368
1-{[1,3-dimethyl-7-(3-methylbutyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]methyl}piperidine-4-carboxamide
CID 4860011
N-cyclohexyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 775376
N-[3-(dimethylamino)propyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 3653705
8-((2-Meo-ethyl)amino)-3-ME-7-(2-ME-2-propenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 648171
8-(4-ET-1-Piperazinyl)-3-ME-7-(2-ME-2-propenyl)-3,7-dihydro-1H-purine-2,6-dione
CID 949919
7-[(2Z)-3-Chloro-2-butenyl]-8-{[2-(dimethylamino)ethyl]amino}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1081338

Frequently Asked Questions

What is the IUPAC name of 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 66724249) is 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CC(C)=CCn1c(N2CCC[C@H](N)C2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is PGUDEELHWPODPT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H26N6O2/c1-11(2)7-9-23-13-14(20(3)17(25)21(4)15(13)24)19-16(23)22-8-5-6-12(18)10-22/h7,12H,5-6,8-10,18H2,1-4H3/t12-/m0/s1.
What are the key properties of 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-[(3S)-3-aminopiperidin-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 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 66724249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).