3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

C20H18FN5O3S — CID 25061130

IUPAC3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)CCCC4=O)n2)c1
InChIInChI=1S/C20H18FN5O3S/c21-17-11-23-20(25-13-4-2-5-15(10-13)30(22,28)29)26-19(17)24-14-7-8-16-12(9-14)3-1-6-18(16)27/h2,4-5,7-11H,1,3,6H2,(H2,22,28,29)(H2,23,24,25,26)
InChIKeyUHYOEAXMJZTURM-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.27
Rot. Bonds5

About 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide

3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25061130) has the molecular formula C20H18FN5O3S and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25061130
Molecular FormulaC20H18FN5O3S
Molecular Weight427.46 g/mol
Exact Mass427.11
IUPAC Name3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)CCCC4=O)n2)c1
InChIInChI=1S/C20H18FN5O3S/c21-17-11-23-20(25-13-4-2-5-15(10-13)30(22,28)29)26-19(17)24-14-7-8-16-12(9-14)3-1-6-18(16)27/h2,4-5,7-11H,1,3,6H2,(H2,22,28,29)(H2,23,24,25,26)
InChIKeyUHYOEAXMJZTURM-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 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide (CID 25061130) is 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2ncc(F)c(Nc3ccc4c(c3)CCCC4=O)n2)c1.
What is the InChIKey of 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UHYOEAXMJZTURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O3S/c21-17-11-23-20(25-13-4-2-5-15(10-13)30(22,28)29)26-19(17)24-14-7-8-16-12(9-14)3-1-6-18(16)27/h2,4-5,7-11H,1,3,6H2,(H2,22,28,29)(H2,23,24,25,26).
What are the key properties of 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-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 3-[[5-fluoro-4-[(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25061130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).