3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid

C18H17F2N5O2 — CID 56872262

IUPAC3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(F)cc2F)CCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C18H17F2N5O2/c19-12-3-2-11(13(20)6-12)7-18(17(26)27)4-1-5-25(8-18)16-14-15(22-9-21-14)23-10-24-16/h2-3,6,9-10H,1,4-5,7-8H2,(H,26,27)(H,21,22,23,24)
InChIKeySUJJACXPMSWFLD-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.55
Rot. Bonds4

About 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid

3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid (PubChem CID 56872262) has the molecular formula C18H17F2N5O2 and a molecular weight of 373.36 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid
PubChem CID56872262
Molecular FormulaC18H17F2N5O2
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc(F)cc2F)CCCN(c2ncnc3nc[nH]c23)C1
InChIInChI=1S/C18H17F2N5O2/c19-12-3-2-11(13(20)6-12)7-18(17(26)27)4-1-5-25(8-18)16-14-15(22-9-21-14)23-10-24-16/h2-3,6,9-10H,1,4-5,7-8H2,(H,26,27)(H,21,22,23,24)
InChIKeySUJJACXPMSWFLD-UHFFFAOYSA-N
XLogP2.55
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2,4-difluorophenyl)methyl]-1-(5,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 56879854
(3R)-3-[(2,4-difluorophenyl)methyl]-1-(2,5-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 95554969
6-(5-azaspiro[2.5]octan-5-yl)-7H-purine
CID 133481023
(3S)-3-[(2-fluorophenyl)methyl]-1-thieno[2,3-d]pyrimidin-4-ylpiperidine-3-carboxylic acid
CID 95556815
(3R)-3-[(4-fluorophenyl)methyl]-1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylic acid
CID 95551911
(3S)-1-(6-aminopyrimidin-4-yl)-3-[(2-fluorophenyl)methyl]piperidine-3-carboxylic acid
CID 95551628
3-(4-fluorophenyl)-1-(7H-purin-6-yl)azetidin-3-ol
CID 99837279
[(3R)-3-(3-phenylpropyl)-1-(7H-purin-6-yl)piperidin-3-yl]methanol
CID 95222493
2-propyl-1-(7H-purin-6-yl)pyrrolidine-2-carboxylic acid
CID 106977510
1-[3-[(2,4-difluorophenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-[methyl(7H-purin-6-yl)amino]ethanone
CID 166191466
1-[(2,4-difluorophenyl)methyl]-3-ethylpiperidine-3-carboxylic acid
CID 63137342
(3R)-N-(3-fluorophenyl)-1-(7H-purin-6-yl)piperidine-3-carboxamide
CID 40921094

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid (CID 56872262) is 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid is O=C(O)C1(Cc2ccc(F)cc2F)CCCN(c2ncnc3nc[nH]c23)C1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid?
The InChIKey is SUJJACXPMSWFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N5O2/c19-12-3-2-11(13(20)6-12)7-18(17(26)27)4-1-5-25(8-18)16-14-15(22-9-21-14)23-10-24-16/h2-3,6,9-10H,1,4-5,7-8H2,(H,26,27)(H,21,22,23,24).
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid?
3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid has a molecular weight of 373.36 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-1-(7H-purin-6-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 56872262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).