2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide

C23H37N7O3 — CID 57499300

IUPAC2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC=C(C)C)C1
InChIInChI=1S/C23H37N7O3/c1-7-28(8-2)18(31)14-24-17-10-9-12-29(15-17)22-25-20-19(30(22)13-11-16(3)4)21(32)27(6)23(33)26(20)5/h11,17,24H,7-10,12-15H2,1-6H3
InChIKeyWVUYQOIEHGPUSR-UHFFFAOYSA-N
MW459.60 g/mol
LogP0.83
Rot. Bonds8

About 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide

2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide (PubChem CID 57499300) has the molecular formula C23H37N7O3 and a molecular weight of 459.60 g/mol. Its IUPAC name is 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide
PubChem CID57499300
Molecular FormulaC23H37N7O3
Molecular Weight459.60 g/mol
Exact Mass459.30
IUPAC Name2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CNC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC=C(C)C)C1
InChIInChI=1S/C23H37N7O3/c1-7-28(8-2)18(31)14-24-17-10-9-12-29(15-17)22-25-20-19(30(22)13-11-16(3)4)21(32)27(6)23(33)26(20)5/h11,17,24H,7-10,12-15H2,1-6H3
InChIKeyWVUYQOIEHGPUSR-UHFFFAOYSA-N
XLogP0.83
TPSA97.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 50.83
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

1-[2-[[(3S)-1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 67228739
ethyl 3-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]-methylamino]propanoate
CID 57499295
8-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995
8-(3-aminopiperidin-1-yl)-3-[2-(diethylamino)ethyl]-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499203
methyl 2-[[3-methyl-7-(3-methylbut-2-enyl)-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]prop-2-enoate
CID 66724047
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)-1-methyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-3-yl]acetamide
CID 57499225
8-(3-aminopiperidin-1-yl)-3-(2-ethoxyethyl)-1-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57499202
tert-butyl N-[1-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)purin-8-yl]piperidin-3-yl]carbamate
CID 66754573
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)-3-methyl-7-(3-methylbut-2-enyl)-1-prop-2-ynylpurine-2,6-dione
CID 57498933
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 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide?
The IUPAC name of 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide (CID 57499300) is 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide?
The canonical SMILES for 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide is CCN(CC)C(=O)CNC1CCCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CC=C(C)C)C1.
What is the InChIKey of 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide?
The InChIKey is WVUYQOIEHGPUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O3/c1-7-28(8-2)18(31)14-24-17-10-9-12-29(15-17)22-25-20-19(30(22)13-11-16(3)4)21(32)27(6)23(33)26(20)5/h11,17,24H,7-10,12-15H2,1-6H3.
What are the key properties of 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide?
2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide has a molecular weight of 459.60 g/mol, XLogP of 0.83, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[1,3-dimethyl-7-(3-methylbut-2-enyl)-2,6-dioxopurin-8-yl]piperidin-3-yl]amino]-N,N-diethylacetamide is sourced from PubChem (CID 57499300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).