3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C19H17FN6O4S — CID 15604531

IUPAC3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)ccc1OCC#N
InChIInChI=1S/C19H17FN6O4S/c1-29-17-10-13(5-6-16(17)30-8-7-21)24-18-15(20)11-23-19(26-18)25-12-3-2-4-14(9-12)31(22,27)28/h2-6,9-11H,8H2,1H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyVPOCXRWDFABXGU-UHFFFAOYSA-N
MW444.45 g/mol
LogP2.66
Rot. Bonds8

About 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 15604531) has the molecular formula C19H17FN6O4S and a molecular weight of 444.45 g/mol. Its IUPAC name is 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID15604531
Molecular FormulaC19H17FN6O4S
Molecular Weight444.45 g/mol
Exact Mass444.10
IUPAC Name3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)ccc1OCC#N
InChIInChI=1S/C19H17FN6O4S/c1-29-17-10-13(5-6-16(17)30-8-7-21)24-18-15(20)11-23-19(26-18)25-12-3-2-4-14(9-12)31(22,27)28/h2-6,9-11H,8H2,1H3,(H2,22,27,28)(H2,23,24,25,26)
InChIKeyVPOCXRWDFABXGU-UHFFFAOYSA-N
XLogP2.66
TPSA152.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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2-[4-[[5-Fluoro-2-(3-hydroxyanilino)pyrimidin-4-yl]amino]phenoxy]acetonitrile
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3-[[6-(4-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53328423
3-[[6-(3-methoxyanilino)pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 53330386
2-[4-[[5-Fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenoxy]acetonitrile
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US10450297, Example 282
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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 15604531) is 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is COc1cc(Nc2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)ccc1OCC#N.
What is the InChIKey of 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is VPOCXRWDFABXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O4S/c1-29-17-10-13(5-6-16(17)30-8-7-21)24-18-15(20)11-23-19(26-18)25-12-3-2-4-14(9-12)31(22,27)28/h2-6,9-11H,8H2,1H3,(H2,22,27,28)(H2,23,24,25,26).
What are the key properties of 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 444.45 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(cyanomethoxy)-3-methoxyanilino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 15604531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).