8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione

C28H33N7O2 — CID 10436036

IUPAC8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(-c3ccccc3)cn1)c(=O)n2C
InChIInChI=1S/C28H33N7O2/c1-19(2)13-15-34-24-25(31-27(34)33-14-7-10-22(29)17-33)32(3)28(37)35(26(24)36)18-23-12-11-21(16-30-23)20-8-5-4-6-9-20/h4-6,8-9,11-13,16,22H,7,10,14-15,17-18,29H2,1-3H3
InChIKeySTPBPHSYLYADHR-UHFFFAOYSA-N
MW499.62 g/mol
LogP2.90
Rot. Bonds6

About 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione (PubChem CID 10436036) has the molecular formula C28H33N7O2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione
PubChem CID10436036
Molecular FormulaC28H33N7O2
Molecular Weight499.62 g/mol
Exact Mass499.27
IUPAC Name8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(-c3ccccc3)cn1)c(=O)n2C
InChIInChI=1S/C28H33N7O2/c1-19(2)13-15-34-24-25(31-27(34)33-14-7-10-22(29)17-33)32(3)28(37)35(26(24)36)18-23-12-11-21(16-30-23)20-8-5-4-6-9-20/h4-6,8-9,11-13,16,22H,7,10,14-15,17-18,29H2,1-3H3
InChIKeySTPBPHSYLYADHR-UHFFFAOYSA-N
XLogP2.90
TPSA103.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
CID 57499128
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-(phenylsulfanylmethyl)purine-2,6-dione
CID 57499056
8-(3-aminopiperidin-1-yl)-1-(isoquinolin-4-ylmethyl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499140
2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinic acid
CID 174454845
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]-N,N-dimethylbenzamide;hydrochloride
CID 66753730
2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinate
CID 174454844
8-(3-aminopiperidin-1-yl)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499355
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-nitrophenyl)ethyl]purine-2,6-dione
CID 57499051
8-(3-aminopiperidin-1-yl)-1-[2-(2,6-dimethoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione;hydrochloride
CID 66754097

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione (CID 10436036) is 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccc(-c3ccccc3)cn1)c(=O)n2C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione?
The InChIKey is STPBPHSYLYADHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O2/c1-19(2)13-15-34-24-25(31-27(34)33-14-7-10-22(29)17-33)32(3)28(37)35(26(24)36)18-23-12-11-21(16-30-23)20-8-5-4-6-9-20/h4-6,8-9,11-13,16,22H,7,10,14-15,17-18,29H2,1-3H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione has a molecular weight of 499.62 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-1-[(5-phenyl-2-pyridinyl)methyl]purine-2,6-dione is sourced from PubChem (CID 10436036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).