8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione

C22H24F2N6O2 — CID 68859934

IUPAC8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(F)c(F)c1)c(=O)n2C
InChIInChI=1S/C22H24F2N6O2/c1-3-4-10-29-18-19(26-21(29)28-9-5-6-15(25)13-28)27(2)22(32)30(20(18)31)12-14-7-8-16(23)17(24)11-14/h7-8,11,15H,5-6,9-10,12-13,25H2,1-2H3/t15-/m1/s1
InChIKeyXCAJEXDMYOSJKS-OAHLLOKOSA-N
MW442.47 g/mol
LogP1.17
Rot. Bonds4

About 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione

8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione (PubChem CID 68859934) has the molecular formula C22H24F2N6O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
PubChem CID68859934
Molecular FormulaC22H24F2N6O2
Molecular Weight442.47 g/mol
Exact Mass442.19
IUPAC Name8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(F)c(F)c1)c(=O)n2C
InChIInChI=1S/C22H24F2N6O2/c1-3-4-10-29-18-19(26-21(29)28-9-5-6-15(25)13-28)27(2)22(32)30(20(18)31)12-14-7-8-16(23)17(24)11-14/h7-8,11,15H,5-6,9-10,12-13,25H2,1-2H3/t15-/m1/s1
InChIKeyXCAJEXDMYOSJKS-OAHLLOKOSA-N
XLogP1.17
TPSA91.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione
CID 68859862
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
CID 11396739
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
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)-7-but-2-ynyl-3-ethyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione
CID 143196983
8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione
CID 68682309
8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(5-methoxy-2-pyridinyl)methyl]-3-methylpurine-2,6-dione
CID 11351095
4-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzonitrile
CID 68862602

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione?
The IUPAC name of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione (CID 68859934) is 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione?
The canonical SMILES for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1ccc(F)c(F)c1)c(=O)n2C.
What is the InChIKey of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione?
The InChIKey is XCAJEXDMYOSJKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-3-4-10-29-18-19(26-21(29)28-9-5-6-15(25)13-28)27(2)22(32)30(20(18)31)12-14-7-8-16(23)17(24)11-14/h7-8,11,15H,5-6,9-10,12-13,25H2,1-2H3/t15-/m1/s1.
What are the key properties of 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione?
8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione has a molecular weight of 442.47 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3,4-difluorophenyl)methyl]-3-methylpurine-2,6-dione is sourced from PubChem (CID 68859934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).