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

C28H30N6O3 — CID 68685895

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccccc1OC)c(=O)n2-c1ccccc1
InChIInChI=1S/C28H30N6O3/c1-3-4-17-32-24-25(30-27(32)31-16-10-12-21(29)19-31)34(22-13-6-5-7-14-22)28(36)33(26(24)35)18-20-11-8-9-15-23(20)37-2/h5-9,11,13-15,21H,10,12,16-19,29H2,1-2H3
InChIKeyMAEZMFQDHSLBJU-UHFFFAOYSA-N
MW498.59 g/mol
LogP2.36
Rot. Bonds6

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

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione (PubChem CID 68685895) has the molecular formula C28H30N6O3 and a molecular weight of 498.59 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
PubChem CID68685895
Molecular FormulaC28H30N6O3
Molecular Weight498.59 g/mol
Exact Mass498.24
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccccc1OC)c(=O)n2-c1ccccc1
InChIInChI=1S/C28H30N6O3/c1-3-4-17-32-24-25(30-27(32)31-16-10-12-21(29)19-31)34(22-13-6-5-7-14-22)28(36)33(26(24)35)18-20-11-8-9-15-23(20)37-2/h5-9,11,13-15,21H,10,12,16-19,29H2,1-2H3
InChIKeyMAEZMFQDHSLBJU-UHFFFAOYSA-N
XLogP2.36
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.59
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione (CID 68685895) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1ccccc1OC)c(=O)n2-c1ccccc1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
The InChIKey is MAEZMFQDHSLBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O3/c1-3-4-17-32-24-25(30-27(32)31-16-10-12-21(29)19-31)34(22-13-6-5-7-14-22)28(36)33(26(24)35)18-20-11-8-9-15-23(20)37-2/h5-9,11,13-15,21H,10,12,16-19,29H2,1-2H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione has a molecular weight of 498.59 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione is sourced from PubChem (CID 68685895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).