6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine

C18H16F2N8O2S — CID 118988423

IUPAC6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine
SMILESCN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25)
InChIKeyDFMZBEXLPWVTSV-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.65
Rot. Bonds6

About 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine

6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine (PubChem CID 118988423) has the molecular formula C18H16F2N8O2S and a molecular weight of 446.44 g/mol. Its IUPAC name is 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine.

Molecular Properties

Compound Name6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine
PubChem CID118988423
Molecular FormulaC18H16F2N8O2S
Molecular Weight446.44 g/mol
Exact Mass446.11
IUPAC Name6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine
SMILESCN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F
InChIInChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25)
InChIKeyDFMZBEXLPWVTSV-UHFFFAOYSA-N
XLogP2.65
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine?
The IUPAC name of 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine (CID 118988423) is 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine.
What is the SMILES notation for 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine?
The canonical SMILES for 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine is CN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ncccc2-c2ncnc3nc[nH]c23)c1F.
What is the InChIKey of 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine?
The InChIKey is DFMZBEXLPWVTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N8O2S/c1-28(2)31(29,30)27-12-6-5-11(19)15(13(12)20)26-17-10(4-3-7-21-17)14-16-18(24-8-22-14)25-9-23-16/h3-9,27H,1-2H3,(H,21,26)(H,22,23,24,25).
What are the key properties of 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine?
6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine has a molecular weight of 446.44 g/mol, XLogP of 2.65, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(dimethylsulfamoylamino)-2,6-difluoroanilino]-3-pyridinyl]-7H-purine is sourced from PubChem (CID 118988423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).