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

C28H28F2N6O3 — CID 68683419

IUPAC8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1cccc(OC(F)F)c1)c(=O)n2-c1ccccc1
InChIInChI=1S/C28H28F2N6O3/c1-2-3-15-34-23-24(32-27(34)33-14-8-10-20(31)18-33)36(21-11-5-4-6-12-21)28(38)35(25(23)37)17-19-9-7-13-22(16-19)39-26(29)30/h4-7,9,11-13,16,20,26H,8,10,14-15,17-18,31H2,1H3
InChIKeyWGDDAFRDAUTHRC-UHFFFAOYSA-N
MW534.57 g/mol
LogP2.95
Rot. Bonds7

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

8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione (PubChem CID 68683419) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione
PubChem CID68683419
Molecular FormulaC28H28F2N6O3
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione
SMILESCC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1cccc(OC(F)F)c1)c(=O)n2-c1ccccc1
InChIInChI=1S/C28H28F2N6O3/c1-2-3-15-34-23-24(32-27(34)33-14-8-10-20(31)18-33)36(21-11-5-4-6-12-21)28(38)35(25(23)37)17-19-9-7-13-22(16-19)39-26(29)30/h4-7,9,11-13,16,20,26H,8,10,14-15,17-18,31H2,1H3
InChIKeyWGDDAFRDAUTHRC-UHFFFAOYSA-N
XLogP2.95
TPSA100.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 52.95
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-phenylpurine-2,6-dione
CID 68686585
8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
CID 68682309
4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile
CID 68682500
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
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(2-methoxyphenyl)methyl]-3-phenylpurine-2,6-dione
CID 68685895
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-3-ethyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione
CID 143196983
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
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-methylquinazolin-4-yl)methyl]purine-2,6-dione
CID 68861540

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione?
The IUPAC name of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione (CID 68683419) is 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione.
What is the SMILES notation for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione?
The canonical SMILES for 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione is CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1cccc(OC(F)F)c1)c(=O)n2-c1ccccc1.
What is the InChIKey of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione?
The InChIKey is WGDDAFRDAUTHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c1-2-3-15-34-23-24(32-27(34)33-14-8-10-20(31)18-33)36(21-11-5-4-6-12-21)28(38)35(25(23)37)17-19-9-7-13-22(16-19)39-26(29)30/h4-7,9,11-13,16,20,26H,8,10,14-15,17-18,31H2,1H3.
What are the key properties of 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione?
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione has a molecular weight of 534.57 g/mol, XLogP of 2.95, 7 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-[[3-(difluoromethoxy)phenyl]methyl]-3-phenylpurine-2,6-dione is sourced from PubChem (CID 68683419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).