N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

C26H19F4N7O2S2 — CID 148640195

IUPACN-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESNCCNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C26H19F4N7O2S2/c27-15-11-14(12-32-13-15)25-36-22(23(40-25)20-7-9-33-26(35-20)34-10-8-31)16-3-1-6-19(21(16)30)37-41(38,39)24-17(28)4-2-5-18(24)29/h1-7,9,11-13,37H,8,10,31H2,(H,33,34,35)
InChIKeyNJWDUQCUORUEBB-UHFFFAOYSA-N
MW601.61 g/mol
LogP5.06
Rot. Bonds9

About N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide

N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (PubChem CID 148640195) has the molecular formula C26H19F4N7O2S2 and a molecular weight of 601.61 g/mol. Its IUPAC name is N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
PubChem CID148640195
Molecular FormulaC26H19F4N7O2S2
Molecular Weight601.61 g/mol
Exact Mass601.10
IUPAC NameN-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
SMILESNCCNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1
InChIInChI=1S/C26H19F4N7O2S2/c27-15-11-14(12-32-13-15)25-36-22(23(40-25)20-7-9-33-26(35-20)34-10-8-31)16-3-1-6-19(21(16)30)37-41(38,39)24-17(28)4-2-5-18(24)29/h1-7,9,11-13,37H,8,10,31H2,(H,33,34,35)
InChIKeyNJWDUQCUORUEBB-UHFFFAOYSA-N
XLogP5.06
TPSA135.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.61
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The IUPAC name of N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide (CID 148640195) is N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is NCCNc1nccc(-c2sc(-c3cncc(F)c3)nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)n1.
What is the InChIKey of N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
The InChIKey is NJWDUQCUORUEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F4N7O2S2/c27-15-11-14(12-32-13-15)25-36-22(23(40-25)20-7-9-33-26(35-20)34-10-8-31)16-3-1-6-19(21(16)30)37-41(38,39)24-17(28)4-2-5-18(24)29/h1-7,9,11-13,37H,8,10,31H2,(H,33,34,35).
What are the key properties of N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide?
N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide has a molecular weight of 601.61 g/mol, XLogP of 5.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide is sourced from PubChem (CID 148640195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).