2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid

C23H25FN6O4 — CID 155515016

IUPAC2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)O)c(=O)n2C
InChIInChI=1S/C23H25FN6O4/c1-3-4-11-29-18-19(26-22(29)28-10-6-8-15(25)13-28)27(2)23(34)30(20(18)31)12-14-7-5-9-16(24)17(14)21(32)33/h5,7,9,15H,6,8,10-13,25H2,1-2H3,(H,32,33)/t15-/m1/s1
InChIKeyNGLLZVXEXYETPR-OAHLLOKOSA-N
MW468.49 g/mol
LogP0.73
Rot. Bonds5

About 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid

2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid (PubChem CID 155515016) has the molecular formula C23H25FN6O4 and a molecular weight of 468.49 g/mol. Its IUPAC name is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid
PubChem CID155515016
Molecular FormulaC23H25FN6O4
Molecular Weight468.49 g/mol
Exact Mass468.19
IUPAC Name2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid
SMILESCC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)O)c(=O)n2C
InChIInChI=1S/C23H25FN6O4/c1-3-4-11-29-18-19(26-22(29)28-10-6-8-15(25)13-28)27(2)23(34)30(20(18)31)12-14-7-5-9-16(24)17(14)21(32)33/h5,7,9,15H,6,8,10-13,25H2,1-2H3,(H,32,33)/t15-/m1/s1
InChIKeyNGLLZVXEXYETPR-OAHLLOKOSA-N
XLogP0.73
TPSA128.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.49
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

Caffeine benzoate
CID 64120
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoic acid
CID 155519444
2-[(3R)-3-aminopiperidin-1-yl]-3-[(5-fluoro-2-methylphenyl)methyl]-5-methyl-4-oxoimidazo[4,5-c]quinoline-7-carboxylic acid;hydrochloride
CID 71460081
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-bromobenzoic acid
CID 155528648
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-chlorobenzoic acid
CID 155531120
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-bromobenzoic acid
CID 155548792
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-4-methoxybenzoic acid
CID 155568161
ethyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate
CID 155533304
methyl 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-5-chlorobenzoate
CID 155544665
2-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzoic acid
CID 13525063
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid
CID 72699737
3-[[8-[(3R)-3-aminopiperidin-1-yl]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzoic acid
CID 118728922

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid?
The IUPAC name of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid (CID 155515016) is 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid is CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1cccc(F)c1C(=O)O)c(=O)n2C.
What is the InChIKey of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid?
The InChIKey is NGLLZVXEXYETPR-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H25FN6O4/c1-3-4-11-29-18-19(26-22(29)28-10-6-8-15(25)13-28)27(2)23(34)30(20(18)31)12-14-7-5-9-16(24)17(14)21(32)33/h5,7,9,15H,6,8,10-13,25H2,1-2H3,(H,32,33)/t15-/m1/s1.
What are the key properties of 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid?
2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid has a molecular weight of 468.49 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]-6-fluorobenzoic acid is sourced from PubChem (CID 155515016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).