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

C20H18FN7O4S — CID 15605013

IUPAC2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide
SMILESCOc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)ccc1NC(=O)CC#N
InChIInChI=1S/C20H18FN7O4S/c1-32-17-10-13(5-6-16(17)27-18(29)7-8-22)25-19-15(21)11-24-20(28-19)26-12-3-2-4-14(9-12)33(23,30)31/h2-6,9-11H,7H2,1H3,(H,27,29)(H2,23,30,31)(H2,24,25,26,28)
InChIKeyVWDNYFOQSTVRRO-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.61
Rot. Bonds8

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

2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide (PubChem CID 15605013) has the molecular formula C20H18FN7O4S and a molecular weight of 471.47 g/mol. Its IUPAC name is 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound Name2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide
PubChem CID15605013
Molecular FormulaC20H18FN7O4S
Molecular Weight471.47 g/mol
Exact Mass471.11
IUPAC Name2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide
SMILESCOc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)ccc1NC(=O)CC#N
InChIInChI=1S/C20H18FN7O4S/c1-32-17-10-13(5-6-16(17)27-18(29)7-8-22)25-19-15(21)11-24-20(28-19)26-12-3-2-4-14(9-12)33(23,30)31/h2-6,9-11H,7H2,1H3,(H,27,29)(H2,23,30,31)(H2,24,25,26,28)
InChIKeyVWDNYFOQSTVRRO-UHFFFAOYSA-N
XLogP2.61
TPSA172.12 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-methoxyphenyl]acetamide?
The IUPAC name of 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide (CID 15605013) is 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide.
What is the SMILES notation for 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide?
The canonical SMILES for 2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide is COc1cc(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-methoxyphenyl]acetamide?
The InChIKey is VWDNYFOQSTVRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O4S/c1-32-17-10-13(5-6-16(17)27-18(29)7-8-22)25-19-15(21)11-24-20(28-19)26-12-3-2-4-14(9-12)33(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-methoxyphenyl]acetamide?
2-cyano-N-[4-[[5-fluoro-2-(3-sulfamoylanilino)pyrimidin-4-yl]amino]-2-methoxyphenyl]acetamide has a molecular weight of 471.47 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 9 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-methoxyphenyl]acetamide is sourced from PubChem (CID 15605013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).