8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C22H37N7O2 — CID 57499203

IUPAC8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCCN(CC)CCn1c(=O)n(C)c(=O)c2c1nc(N1CCCC(N)C1)n2CC=C(C)C
InChIInChI=1S/C22H37N7O2/c1-6-26(7-2)13-14-29-19-18(20(30)25(5)22(29)31)28(12-10-16(3)4)21(24-19)27-11-8-9-17(23)15-27/h10,17H,6-9,11-15,23H2,1-5H3
InChIKeyTZJUQMBCVRZAMA-UHFFFAOYSA-N
MW431.59 g/mol
LogP1.13
Rot. Bonds8

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

8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 57499203) has the molecular formula C22H37N7O2 and a molecular weight of 431.59 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID57499203
Molecular FormulaC22H37N7O2
Molecular Weight431.59 g/mol
Exact Mass431.30
IUPAC Name8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCCN(CC)CCn1c(=O)n(C)c(=O)c2c1nc(N1CCCC(N)C1)n2CC=C(C)C
InChIInChI=1S/C22H37N7O2/c1-6-26(7-2)13-14-29-19-18(20(30)25(5)22(29)31)28(12-10-16(3)4)21(24-19)27-11-8-9-17(23)15-27/h10,17H,6-9,11-15,23H2,1-5H3
InChIKeyTZJUQMBCVRZAMA-UHFFFAOYSA-N
XLogP1.13
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 51.13
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-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499202
2-[8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-3-yl]acetamide
CID 57499225
8-(3-aminopiperidin-1-yl)-1-methyl-7-(3-methylbut-2-enyl)-3-prop-1-enylpurine-2,6-dione
CID 175372915
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
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)-3-methyl-7-(3-methylbut-2-enyl)-1-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
CID 57499152
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-(1,2-oxazol-3-ylmethyl)purine-2,6-dione
CID 57499128
8-(3-aminopiperidin-1-yl)-1-[2-(3,5-difluorophenyl)ethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499052
8-(3-aminopiperidin-1-yl)-7-hex-2-enyl-1,3-dimethylpurine-2,6-dione
CID 66724021

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 57499203) is 8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CCN(CC)CCn1c(=O)n(C)c(=O)c2c1nc(N1CCCC(N)C1)n2CC=C(C)C.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is TZJUQMBCVRZAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N7O2/c1-6-26(7-2)13-14-29-19-18(20(30)25(5)22(29)31)28(12-10-16(3)4)21(24-19)27-11-8-9-17(23)15-27/h10,17H,6-9,11-15,23H2,1-5H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 431.59 g/mol, XLogP of 1.13, 8 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-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 57499203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).