1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione

C25H29N5O3 — CID 164595548

IUPAC1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC#CCn1c(N2CCCC(C)C2)nc2c1c(=O)n(Cc1ccccc1C(C)=O)c(=O)n2C
InChIInChI=1S/C25H29N5O3/c1-5-6-14-29-21-22(26-24(29)28-13-9-10-17(2)15-28)27(4)25(33)30(23(21)32)16-19-11-7-8-12-20(19)18(3)31/h7-8,11-12,17H,9-10,13-16H2,1-4H3
InChIKeyYXFNBXCFMWFSRH-UHFFFAOYSA-N
MW447.54 g/mol
LogP2.41
Rot. Bonds5

About 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione

1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 164595548) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID164595548
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC#CCn1c(N2CCCC(C)C2)nc2c1c(=O)n(Cc1ccccc1C(C)=O)c(=O)n2C
InChIInChI=1S/C25H29N5O3/c1-5-6-14-29-21-22(26-24(29)28-13-9-10-17(2)15-28)27(4)25(33)30(23(21)32)16-19-11-7-8-12-20(19)18(3)31/h7-8,11-12,17H,9-10,13-16H2,1-4H3
InChIKeyYXFNBXCFMWFSRH-UHFFFAOYSA-N
XLogP2.41
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione with MolForge

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Related Compounds

2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
CID 134594505
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile;2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-methylpiperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzonitrile
CID 159563957
[2-[[7-but-2-ynyl-3-methyl-8-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]phenyl]boronic acid
CID 164595614
acetic acid;8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
CID 46829580
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
N-[(3S)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]acetamide
CID 118333487
tert-butyl N-[(3R)-1-(1-benzyl-7-but-2-ynyl-3-methyl-2,6-dioxopurin-8-yl)piperidin-3-yl]carbamate
CID 68860652
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
2-[[7-but-2-ynyl-3-methyl-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
CID 164595559
tert-butyl N-[(3R)-1-[7-but-2-ynyl-1-[(2-fluoro-3-methoxyphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
CID 68859854

Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (CID 164595548) is 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is CC#CCn1c(N2CCCC(C)C2)nc2c1c(=O)n(Cc1ccccc1C(C)=O)c(=O)n2C.
What is the InChIKey of 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is YXFNBXCFMWFSRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-5-6-14-29-21-22(26-24(29)28-13-9-10-17(2)15-28)27(4)25(33)30(23(21)32)16-19-11-7-8-12-20(19)18(3)31/h7-8,11-12,17H,9-10,13-16H2,1-4H3.
What are the key properties of 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 447.54 g/mol, XLogP of 2.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-acetylphenyl)methyl]-7-but-2-ynyl-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 164595548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).