N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide

C25H24FN7O2S2 — CID 162653598

IUPACN-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCCNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H24FN7O2S2/c26-18-6-8-20(9-7-18)37(34,35)30-12-2-1-11-28-24-29-13-10-21(31-24)23-22(17-4-3-5-19(27)16-17)32-25-33(23)14-15-36-25/h3-10,13-16,30H,1-2,11-12,27H2,(H,28,29,31)
InChIKeyYYVRFZKHXUHZGU-UHFFFAOYSA-N
MW537.65 g/mol
LogP4.41
Rot. Bonds10

About N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide

N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide (PubChem CID 162653598) has the molecular formula C25H24FN7O2S2 and a molecular weight of 537.65 g/mol. Its IUPAC name is N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide
PubChem CID162653598
Molecular FormulaC25H24FN7O2S2
Molecular Weight537.65 g/mol
Exact Mass537.14
IUPAC NameN-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide
SMILESNc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCCNS(=O)(=O)c3ccc(F)cc3)n2)c1
InChIInChI=1S/C25H24FN7O2S2/c26-18-6-8-20(9-7-18)37(34,35)30-12-2-1-11-28-24-29-13-10-21(31-24)23-22(17-4-3-5-19(27)16-17)32-25-33(23)14-15-36-25/h3-10,13-16,30H,1-2,11-12,27H2,(H,28,29,31)
InChIKeyYYVRFZKHXUHZGU-UHFFFAOYSA-N
XLogP4.41
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.65
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[3-[[4-[6-(4-fluoro-3-methylphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 159652354
4-bromo-N-[2-[[4-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 155927629
N-[2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]naphthalene-2-sulfonamide
CID 155816162
4-methyl-N-[3-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]propyl]benzenesulfonamide
CID 138607155
3-[5-[2-[3-(4-fluorophenyl)sulfonylpropylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 148741083
N-[3-[[4-[6-(3-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 165368150
N-[2-[[4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 138607208
N-[3-[[4-[6-(4-fluoro-3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]propyl]-4-(trifluoromethyl)benzenesulfonamide
CID 146538895
3-[5-[2-[2-[(4-fluorophenyl)sulfanylamino]ethylamino]pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenol
CID 138631843
2-methoxy-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 175690576
4-fluoro-N-[2-[[4-(6-phenylimidazo[2,1-b][1,3]oxazol-5-yl)pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 145437326
N-[3-(benzenesulfonyl)propyl]-4-[6-(3-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-amine
CID 158265657

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide (CID 162653598) is N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide is Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCCNS(=O)(=O)c3ccc(F)cc3)n2)c1.
What is the InChIKey of N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide?
The InChIKey is YYVRFZKHXUHZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O2S2/c26-18-6-8-20(9-7-18)37(34,35)30-12-2-1-11-28-24-29-13-10-21(31-24)23-22(17-4-3-5-19(27)16-17)32-25-33(23)14-15-36-25/h3-10,13-16,30H,1-2,11-12,27H2,(H,28,29,31).
What are the key properties of N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide?
N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide has a molecular weight of 537.65 g/mol, XLogP of 4.41, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[6-(3-aminophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 162653598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).