8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione

C23H28N6O3 — CID 68859862

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2C
InChIInChI=1S/C23H28N6O3/c1-4-5-12-28-19-20(25-22(28)27-11-7-9-17(24)15-27)26(2)23(31)29(21(19)30)14-16-8-6-10-18(13-16)32-3/h6,8,10,13,17H,7,9,11-12,14-15,24H2,1-3H3/t17-/m1/s1
InChIKeyGQHHJSZOLMUQRV-QGZVFWFLSA-N
MW436.52 g/mol
LogP0.90
Rot. Bonds5

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 68859862) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID68859862
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2C
InChIInChI=1S/C23H28N6O3/c1-4-5-12-28-19-20(25-22(28)27-11-7-9-17(24)15-27)26(2)23(31)29(21(19)30)14-16-8-6-10-18(13-16)32-3/h6,8,10,13,17H,7,9,11-12,14-15,24H2,1-3H3/t17-/m1/s1
InChIKeyGQHHJSZOLMUQRV-QGZVFWFLSA-N
XLogP0.90
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 11305140
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 68686585
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
CID 11351095
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 68859934
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione
CID 68683419
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione
CID 68861499
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 11408068
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione
CID 68858300
methyl 5-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]furan-2-carboxylate
CID 68860125
8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
CID 68682309
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione (CID 68859862) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(OC)c1)c(=O)n2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is GQHHJSZOLMUQRV-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-4-5-12-28-19-20(25-22(28)27-11-7-9-17(24)15-27)26(2)23(31)29(21(19)30)14-16-8-6-10-18(13-16)32-3/h6,8,10,13,17H,7,9,11-12,14-15,24H2,1-3H3/t17-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 436.52 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 68859862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).