4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C20H14FN7O2S — CID 87609287

IUPAC4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESN#CC=C1C=c2cc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)ccc2=N1
InChIInChI=1S/C20H14FN7O2S/c21-17-11-24-20(27-13-1-4-16(5-2-13)31(23,29)30)28-19(17)26-14-3-6-18-12(9-14)10-15(25-18)7-8-22/h1-7,9-11H,(H2,23,29,30)(H2,24,26,27,28)
InChIKeyNSILNKRBROJPGJ-UHFFFAOYSA-N
MW435.44 g/mol
LogP1.57
Rot. Bonds5

About 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 87609287) has the molecular formula C20H14FN7O2S and a molecular weight of 435.44 g/mol. Its IUPAC name is 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID87609287
Molecular FormulaC20H14FN7O2S
Molecular Weight435.44 g/mol
Exact Mass435.09
IUPAC Name4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESN#CC=C1C=c2cc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)ccc2=N1
InChIInChI=1S/C20H14FN7O2S/c21-17-11-24-20(27-13-1-4-16(5-2-13)31(23,29)30)28-19(17)26-14-3-6-18-12(9-14)10-15(25-18)7-8-22/h1-7,9-11H,(H2,23,29,30)(H2,24,26,27,28)
InChIKeyNSILNKRBROJPGJ-UHFFFAOYSA-N
XLogP1.57
TPSA146.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 87609287) is 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is N#CC=C1C=c2cc(Nc3nc(Nc4ccc(S(N)(=O)=O)cc4)ncc3F)ccc2=N1.
What is the InChIKey of 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is NSILNKRBROJPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN7O2S/c21-17-11-24-20(27-13-1-4-16(5-2-13)31(23,29)30)28-19(17)26-14-3-6-18-12(9-14)10-15(25-18)7-8-22/h1-7,9-11H,(H2,23,29,30)(H2,24,26,27,28).
What are the key properties of 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 435.44 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(cyanomethylidene)indol-5-yl]amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 87609287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).