N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide

C17H17F2N7O2S2 — CID 67367052

IUPACN-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(SC)ncn2)c1F
InChIInChI=1S/C17H17F2N7O2S2/c1-3-6-30(27,28)26-16-13(19)14(10(18)8-22-16)25-17-15(20-4-5-21-17)11-7-12(29-2)24-9-23-11/h4-5,7-9H,3,6H2,1-2H3,(H2,21,22,25,26)
InChIKeySXGUTCJAZRLFTO-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.22
Rot. Bonds8

About N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide

N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide (PubChem CID 67367052) has the molecular formula C17H17F2N7O2S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide
PubChem CID67367052
Molecular FormulaC17H17F2N7O2S2
Molecular Weight453.50 g/mol
Exact Mass453.09
IUPAC NameN-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(SC)ncn2)c1F
InChIInChI=1S/C17H17F2N7O2S2/c1-3-6-30(27,28)26-16-13(19)14(10(18)8-22-16)25-17-15(20-4-5-21-17)11-7-12(29-2)24-9-23-11/h4-5,7-9H,3,6H2,1-2H3,(H2,21,22,25,26)
InChIKeySXGUTCJAZRLFTO-UHFFFAOYSA-N
XLogP3.22
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
The IUPAC name of N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide (CID 67367052) is N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
The canonical SMILES for N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ncc(F)c(Nc2nccnc2-c2cc(SC)ncn2)c1F.
What is the InChIKey of N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
The InChIKey is SXGUTCJAZRLFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N7O2S2/c1-3-6-30(27,28)26-16-13(19)14(10(18)8-22-16)25-17-15(20-4-5-21-17)11-7-12(29-2)24-9-23-11/h4-5,7-9H,3,6H2,1-2H3,(H2,21,22,25,26).
What are the key properties of N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide?
N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide has a molecular weight of 453.50 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-difluoro-4-[[3-(6-methylsulfanylpyrimidin-4-yl)pyrazin-2-yl]amino]-2-pyridinyl]propane-1-sulfonamide is sourced from PubChem (CID 67367052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).