1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C24H33N7O2 — CID 57499355

IUPAC1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccc(N)cc1)c(=O)n2C
InChIInChI=1S/C24H33N7O2/c1-16(2)10-13-30-20-21(27-23(30)29-12-4-5-19(26)15-29)28(3)24(33)31(22(20)32)14-11-17-6-8-18(25)9-7-17/h6-10,19H,4-5,11-15,25-26H2,1-3H3
InChIKeyUBGRXSIBHFBWBJ-UHFFFAOYSA-N
MW451.58 g/mol
LogP1.62
Rot. Bonds6

About 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 57499355) has the molecular formula C24H33N7O2 and a molecular weight of 451.58 g/mol. Its IUPAC name is 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID57499355
Molecular FormulaC24H33N7O2
Molecular Weight451.58 g/mol
Exact Mass451.27
IUPAC Name1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccc(N)cc1)c(=O)n2C
InChIInChI=1S/C24H33N7O2/c1-16(2)10-13-30-20-21(27-23(30)29-12-4-5-19(26)15-29)28(3)24(33)31(22(20)32)14-11-17-6-8-18(25)9-7-17/h6-10,19H,4-5,11-15,25-26H2,1-3H3
InChIKeyUBGRXSIBHFBWBJ-UHFFFAOYSA-N
XLogP1.62
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetic acid
CID 57499323
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)-1-butyl-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498929
2-[8-(3-aminopiperidin-1-yl)-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-phenylethyl)purin-3-yl]acetic acid
CID 57499152
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)-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-prop-2-ynylpurine-2,6-dione
CID 57498933
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-[2-(2-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 57499407
8-(3-aminopiperidin-1-yl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499054
methyl 2-[2-[2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]ethyl]phenoxy]acetate
CID 57499331
2-[8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]-1-phenylethanesulfinic acid
CID 174454845

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 57499355) is 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CC(C)=CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCc1ccc(N)cc1)c(=O)n2C.
What is the InChIKey of 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is UBGRXSIBHFBWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O2/c1-16(2)10-13-30-20-21(27-23(30)29-12-4-5-19(26)15-29)28(3)24(33)31(22(20)32)14-11-17-6-8-18(25)9-7-17/h6-10,19H,4-5,11-15,25-26H2,1-3H3.
What are the key properties of 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 451.58 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-aminophenyl)ethyl]-8-(3-aminopiperidin-1-yl)-3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 57499355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).