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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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).