2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide

C13H9F2N7O2 — CID 67971581

IUPAC2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide
SMILESNC(=O)c1ccc(F)c(NC(=O)Nc2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C13H9F2N7O2/c14-6-2-1-5(10(16)23)7(15)8(6)21-13(24)22-12-9-11(18-3-17-9)19-4-20-12/h1-4H,(H2,16,23)(H3,17,18,19,20,21,22,24)
InChIKeyGGCPYLUNSNRWJK-UHFFFAOYSA-N
MW333.26 g/mol
LogP1.37
Rot. Bonds3

About 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide

2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide (PubChem CID 67971581) has the molecular formula C13H9F2N7O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide.

Molecular Properties

Compound Name2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide
PubChem CID67971581
Molecular FormulaC13H9F2N7O2
Molecular Weight333.26 g/mol
Exact Mass333.08
IUPAC Name2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide
SMILESNC(=O)c1ccc(F)c(NC(=O)Nc2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C13H9F2N7O2/c14-6-2-1-5(10(16)23)7(15)8(6)21-13(24)22-12-9-11(18-3-17-9)19-4-20-12/h1-4H,(H2,16,23)(H3,17,18,19,20,21,22,24)
InChIKeyGGCPYLUNSNRWJK-UHFFFAOYSA-N
XLogP1.37
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide?
The IUPAC name of 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide (CID 67971581) is 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide.
What is the SMILES notation for 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide?
The canonical SMILES for 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide is NC(=O)c1ccc(F)c(NC(=O)Nc2ncnc3nc[nH]c23)c1F.
What is the InChIKey of 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide?
The InChIKey is GGCPYLUNSNRWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2N7O2/c14-6-2-1-5(10(16)23)7(15)8(6)21-13(24)22-12-9-11(18-3-17-9)19-4-20-12/h1-4H,(H2,16,23)(H3,17,18,19,20,21,22,24).
What are the key properties of 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide?
2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide has a molecular weight of 333.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide is sourced from PubChem (CID 67971581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).