2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide

C20H18FN7O3S — CID 15604942

IUPAC2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide
SMILESCc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)ccc1NC(=O)CC#N
InChIInChI=1S/C20H18FN7O3S/c1-12-9-14(5-6-17(12)27-18(29)7-8-22)25-19-16(21)11-24-20(28-19)26-13-3-2-4-15(10-13)32(23,30)31/h2-6,9-11H,7H2,1H3,(H,27,29)(H2,23,30,31)(H2,24,25,26,28)
InChIKeyXHXVOGLTBHJOFD-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.91
Rot. Bonds7

About 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide

2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide (PubChem CID 15604942) has the molecular formula C20H18FN7O3S and a molecular weight of 455.48 g/mol. Its IUPAC name is 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide
PubChem CID15604942
Molecular FormulaC20H18FN7O3S
Molecular Weight455.48 g/mol
Exact Mass455.12
IUPAC Name2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide
SMILESCc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)ccc1NC(=O)CC#N
InChIInChI=1S/C20H18FN7O3S/c1-12-9-14(5-6-17(12)27-18(29)7-8-22)25-19-16(21)11-24-20(28-19)26-13-3-2-4-15(10-13)32(23,30)31/h2-6,9-11H,7H2,1H3,(H,27,29)(H2,23,30,31)(H2,24,25,26,28)
InChIKeyXHXVOGLTBHJOFD-UHFFFAOYSA-N
XLogP2.91
TPSA162.89 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide (CID 15604942) is 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide is Cc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)ccc1NC(=O)CC#N.
What is the InChIKey of 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide?
The InChIKey is XHXVOGLTBHJOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O3S/c1-12-9-14(5-6-17(12)27-18(29)7-8-22)25-19-16(21)11-24-20(28-19)26-13-3-2-4-15(10-13)32(23,30)31/h2-6,9-11H,7H2,1H3,(H,27,29)(H2,23,30,31)(H2,24,25,26,28).
What are the key properties of 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide?
2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide has a molecular weight of 455.48 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methylphenyl]acetamide is sourced from PubChem (CID 15604942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).