2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide

C14H8F5N7O2 — CID 67971364

IUPAC2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide
SMILESNC(=O)c1ccc(F)c(NC(=O)Nc2ncnc3nc(C(F)(F)F)[nH]c23)c1F
InChIInChI=1S/C14H8F5N7O2/c15-5-2-1-4(9(20)27)6(16)7(5)24-13(28)26-11-8-10(21-3-22-11)25-12(23-8)14(17,18)19/h1-3H,(H2,20,27)(H3,21,22,23,24,25,26,28)
InChIKeyPBNJAEHRFFPJAD-UHFFFAOYSA-N
MW401.26 g/mol
LogP2.39
Rot. Bonds3

About 2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide

2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide (PubChem CID 67971364) has the molecular formula C14H8F5N7O2 and a molecular weight of 401.26 g/mol. Its IUPAC name is 2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide.

Molecular Properties

Compound Name2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide
PubChem CID67971364
Molecular FormulaC14H8F5N7O2
Molecular Weight401.26 g/mol
Exact Mass401.07
IUPAC Name2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide
SMILESNC(=O)c1ccc(F)c(NC(=O)Nc2ncnc3nc(C(F)(F)F)[nH]c23)c1F
InChIInChI=1S/C14H8F5N7O2/c15-5-2-1-4(9(20)27)6(16)7(5)24-13(28)26-11-8-10(21-3-22-11)25-12(23-8)14(17,18)19/h1-3H,(H2,20,27)(H3,21,22,23,24,25,26,28)
InChIKeyPBNJAEHRFFPJAD-UHFFFAOYSA-N
XLogP2.39
TPSA138.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-difluoro-3-(7H-purin-6-ylcarbamoylamino)benzamide
CID 67971581
3-acetamido-2,4-difluorobenzamide
CID 154632543
1-(3-amino-2,6-difluorophenyl)-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
CID 67971816
1-(3-amino-2,6-difluorophenyl)-3-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67971415
8-(trifluoromethyl)-7H-purin-6-amine
CID 3635406
2-chloro-4-fluoro-3-[(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)carbamoylamino]benzamide
CID 67971460
1-(3-amino-2,6-difluorophenyl)-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 67971338
1-[2,6-difluoro-3-(propylsulfonylamino)phenyl]-3-(3-iodo-2H-pyrazolo[3,4-d]pyrimidin-4-yl)urea
CID 50995526
1-[3-(ethylsulfonylamino)-2,6-difluorophenyl]-3-(3-methoxy-1H-pyrazolo[5,4-d]pyrimidin-4-yl)urea
CID 50995347
2-amino-4-fluoro-3-(trifluoromethyl)benzamide
CID 118998970
6-chloro-7H-purine-8-carboxamide
CID 87503096
4-[[4-(trifluoromethyl)phenyl]carbamoylamino]-1H-imidazole-5-carboxamide
CID 161327614

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide?
The IUPAC name of 2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide (CID 67971364) is 2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide.
What is the SMILES notation for 2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide?
The canonical SMILES for 2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide is NC(=O)c1ccc(F)c(NC(=O)Nc2ncnc3nc(C(F)(F)F)[nH]c23)c1F.
What is the InChIKey of 2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide?
The InChIKey is PBNJAEHRFFPJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F5N7O2/c15-5-2-1-4(9(20)27)6(16)7(5)24-13(28)26-11-8-10(21-3-22-11)25-12(23-8)14(17,18)19/h1-3H,(H2,20,27)(H3,21,22,23,24,25,26,28).
What are the key properties of 2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide?
2,4-difluoro-3-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide has a molecular weight of 401.26 g/mol, XLogP of 2.39, 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-[[8-(trifluoromethyl)-7H-purin-6-yl]carbamoylamino]benzamide is sourced from PubChem (CID 67971364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).