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

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

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Related Compounds

CID 1084460
CID 1084460
CID 145953493
CID 145953493
CID 11568801
CID 11568801
CID 57584473
CID 57584473
CID 57584477
CID 57584477
CID 57584568
CID 57584568
CID 57584703
CID 57584703
CID 57584788
CID 57584788
CID 2082393
CID 2082393
CID 2087860
CID 2087860
CID 2336857
CID 2336857
CID 3576817
CID 3576817

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).