4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

C29H26F2N6O3S — CID 162662959

IUPAC4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)ccc1F
InChIInChI=1S/C29H26F2N6O3S/c1-40-25-18-20(8-13-23(25)31)26-27(37-28(36-26)19-6-3-2-4-7-19)24-14-17-33-29(35-24)32-15-5-16-34-41(38,39)22-11-9-21(30)10-12-22/h2-4,6-14,17-18,34H,5,15-16H2,1H3,(H,36,37)(H,32,33,35)
InChIKeyCFBURAIUHSTCQU-UHFFFAOYSA-N
MW576.63 g/mol
LogP5.27
Rot. Bonds11

About 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide

4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (PubChem CID 162662959) has the molecular formula C29H26F2N6O3S and a molecular weight of 576.63 g/mol. Its IUPAC name is 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
PubChem CID162662959
Molecular FormulaC29H26F2N6O3S
Molecular Weight576.63 g/mol
Exact Mass576.18
IUPAC Name4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide
SMILESCOc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)ccc1F
InChIInChI=1S/C29H26F2N6O3S/c1-40-25-18-20(8-13-23(25)31)26-27(37-28(36-26)19-6-3-2-4-7-19)24-14-17-33-29(35-24)32-15-5-16-34-41(38,39)22-11-9-21(30)10-12-22/h2-4,6-14,17-18,34H,5,15-16H2,1H3,(H,36,37)(H,32,33,35)
InChIKeyCFBURAIUHSTCQU-UHFFFAOYSA-N
XLogP5.27
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide (CID 162662959) is 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is COc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCCNS(=O)(=O)c3ccc(F)cc3)n2)ccc1F.
What is the InChIKey of 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
The InChIKey is CFBURAIUHSTCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-40-25-18-20(8-13-23(25)31)26-27(37-28(36-26)19-6-3-2-4-7-19)24-14-17-33-29(35-24)32-15-5-16-34-41(38,39)22-11-9-21(30)10-12-22/h2-4,6-14,17-18,34H,5,15-16H2,1H3,(H,36,37)(H,32,33,35).
What are the key properties of 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide?
4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide has a molecular weight of 576.63 g/mol, XLogP of 5.27, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-[[4-[4-(4-fluoro-3-methoxyphenyl)-2-phenyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propyl]benzenesulfonamide is sourced from PubChem (CID 162662959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).