4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile

C24H26FN7O2 — CID 174991345

IUPAC4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)n1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2CC#CCF)n(C)c1=O
InChIInChI=1S/C24H26FN7O2/c1-16(18-9-7-17(14-26)8-10-18)32-22(33)20-21(29(2)24(32)34)28-23(31(20)13-4-3-11-25)30-12-5-6-19(27)15-30/h7-10,16,19H,5-6,11-13,15,27H2,1-2H3/t16?,19-/m1/s1
InChIKeyHJSPHMFRVMSNQN-LRTDYKAYSA-N
MW463.52 g/mol
LogP1.28
Rot. Bonds4

About 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile

4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile (PubChem CID 174991345) has the molecular formula C24H26FN7O2 and a molecular weight of 463.52 g/mol. Its IUPAC name is 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile
PubChem CID174991345
Molecular FormulaC24H26FN7O2
Molecular Weight463.52 g/mol
Exact Mass463.21
IUPAC Name4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile
SMILESCC(c1ccc(C#N)cc1)n1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2CC#CCF)n(C)c1=O
InChIInChI=1S/C24H26FN7O2/c1-16(18-9-7-17(14-26)8-10-18)32-22(33)20-21(29(2)24(32)34)28-23(31(20)13-4-3-11-25)30-12-5-6-19(27)15-30/h7-10,16,19H,5-6,11-13,15,27H2,1-2H3/t16?,19-/m1/s1
InChIKeyHJSPHMFRVMSNQN-LRTDYKAYSA-N
XLogP1.28
TPSA114.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.28
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-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[1-(4,6-dimethylpyrimidin-2-yl)ethyl]-3-methylpurine-2,6-dione
CID 174991110
8-(3-aminopiperidin-1-yl)-1,3-dimethyl-7-pent-2-ynylpurine-2,6-dione
CID 57498953
4-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-3-chlorobenzonitrile
CID 68862602
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-fluorobenzonitrile
CID 11305463
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4,5-difluorobenzonitrile
CID 134409932
2-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-fluorobenzonitrile
CID 11396739
3-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]pyrazine-2-carbonitrile
CID 149389017
4-[[8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-2,6-dioxo-3-phenylpurin-1-yl]methyl]benzonitrile
CID 68682500
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)-1-[anilino(methylsulfinyl)methyl]-7-but-2-ynyl-3-methylpurine-2,6-dione
CID 68834171
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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile (CID 174991345) is 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile is CC(c1ccc(C#N)cc1)n1c(=O)c2c(nc(N3CCC[C@@H](N)C3)n2CC#CCF)n(C)c1=O.
What is the InChIKey of 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile?
The InChIKey is HJSPHMFRVMSNQN-LRTDYKAYSA-N. The full InChI is InChI=1S/C24H26FN7O2/c1-16(18-9-7-17(14-26)8-10-18)32-22(33)20-21(29(2)24(32)34)28-23(31(20)13-4-3-11-25)30-12-5-6-19(27)15-30/h7-10,16,19H,5-6,11-13,15,27H2,1-2H3/t16?,19-/m1/s1.
What are the key properties of 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile?
4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile has a molecular weight of 463.52 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[8-[(3R)-3-aminopiperidin-1-yl]-7-(4-fluorobut-2-ynyl)-3-methyl-2,6-dioxopurin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 174991345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).