1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione

C23H29N7O3 — CID 66753777

IUPAC1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
SMILESC/C=C/Cn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1N)c(=O)n2C
InChIInChI=1S/C23H29N7O3/c1-3-4-12-29-19-20(26-22(29)28-11-7-8-15(24)13-28)27(2)23(33)30(21(19)32)14-18(31)16-9-5-6-10-17(16)25/h3-6,9-10,15H,7-8,11-14,24-25H2,1-2H3/b4-3+
InChIKeyBCAYOJIDWLTIIJ-ONEGZZNKSA-N
MW451.53 g/mol
LogP0.87
Rot. Bonds6

About 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione

1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione (PubChem CID 66753777) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
PubChem CID66753777
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione
SMILESC/C=C/Cn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1N)c(=O)n2C
InChIInChI=1S/C23H29N7O3/c1-3-4-12-29-19-20(26-22(29)28-11-7-8-15(24)13-28)27(2)23(33)30(21(19)32)14-18(31)16-9-5-6-10-17(16)25/h3-6,9-10,15H,7-8,11-14,24-25H2,1-2H3/b4-3+
InChIKeyBCAYOJIDWLTIIJ-ONEGZZNKSA-N
XLogP0.87
TPSA134.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-1-yl]acetyl]phenyl]-1,3-dimethylurea
CID 91322036
tert-butyl N-[1-[1-[2-(2-aminophenyl)-2-oxoethyl]-7-but-2-enyl-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68690170
8-(3-aminopiperidin-1-yl)-7-[(E)-3-bromoprop-2-enyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 87135768
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
8-[(3S)-3-aminopiperidin-1-yl]-7-[(E)-but-2-enyl]-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione
CID 66753502
2-[2-[2-[8-[(3S)-3-aminopiperidin-1-yl]-3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-1-yl]acetyl]phenoxy]-N-methylacetamide
CID 66753742
tert-butyl N-[(3S)-1-[1-[2-(2-acetamidophenyl)-2-oxoethyl]-7-[(E)-but-2-enyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 66753991
8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 10120088
8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methyl-1-phenacylpurine-2,6-dione
CID 22508586
8-(3-aminopiperidin-1-yl)-7-(cyclopenten-1-ylmethyl)-3-methyl-1-phenacylpurine-2,6-dione
CID 57499435
1-[(2-aminophenyl)methyl]-8-(3-aminopiperidin-1-yl)-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 89289254

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione?
The IUPAC name of 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione (CID 66753777) is 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione is C/C=C/Cn1c(N2CCCC(N)C2)nc2c1c(=O)n(CC(=O)c1ccccc1N)c(=O)n2C.
What is the InChIKey of 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione?
The InChIKey is BCAYOJIDWLTIIJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-3-4-12-29-19-20(26-22(29)28-11-7-8-15(24)13-28)27(2)23(33)30(21(19)32)14-18(31)16-9-5-6-10-17(16)25/h3-6,9-10,15H,7-8,11-14,24-25H2,1-2H3/b4-3+.
What are the key properties of 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione?
1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione has a molecular weight of 451.53 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminophenyl)-2-oxoethyl]-8-(3-aminopiperidin-1-yl)-7-[(E)-but-2-enyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 66753777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).