4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C20H18FN5O3S — CID 25061893

IUPAC4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)C(=O)CCC4)n2)cc1
InChIInChI=1S/C20H18FN5O3S/c21-17-11-23-20(25-13-6-8-15(9-7-13)30(22,28)29)26-19(17)24-14-5-4-12-2-1-3-18(27)16(12)10-14/h4-11H,1-3H2,(H2,22,28,29)(H2,23,24,25,26)
InChIKeyNWVUNYBGGGZILT-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.27
Rot. Bonds5

About 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25061893) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25061893
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)C(=O)CCC4)n2)cc1
InChIInChI=1S/C20H18FN5O3S/c21-17-11-23-20(25-13-6-8-15(9-7-13)30(22,28)29)26-19(17)24-14-5-4-12-2-1-3-18(27)16(12)10-14/h4-11H,1-3H2,(H2,22,28,29)(H2,23,24,25,26)
InChIKeyNWVUNYBGGGZILT-UHFFFAOYSA-N
XLogP3.27
TPSA127.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25061893) is 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccc4c(c3)C(=O)CCC4)n2)cc1.
What is the InChIKey of 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NWVUNYBGGGZILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c21-17-11-23-20(25-13-6-8-15(9-7-13)30(22,28)29)26-19(17)24-14-5-4-12-2-1-3-18(27)16(12)10-14/h4-11H,1-3H2,(H2,22,28,29)(H2,23,24,25,26).
What are the key properties of 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 427.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-4-[(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25061893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).