5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine

C25H27FN8O4S — CID 68871212

IUPAC5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1nc(COc2ccc(Nc3nc(Nc4cccc(S(=O)(=O)N5CCN(C)CC5)c4)ncc3F)cc2)no1
InChIInChI=1S/C25H27FN8O4S/c1-17-28-23(32-38-17)16-37-20-8-6-18(7-9-20)29-24-22(26)15-27-25(31-24)30-19-4-3-5-21(14-19)39(35,36)34-12-10-33(2)11-13-34/h3-9,14-15H,10-13,16H2,1-2H3,(H2,27,29,30,31)
InChIKeyLFMFTIXZFSEXSN-UHFFFAOYSA-N
MW554.61 g/mol
LogP3.31
Rot. Bonds9

About 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine

5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine (PubChem CID 68871212) has the molecular formula C25H27FN8O4S and a molecular weight of 554.61 g/mol. Its IUPAC name is 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
PubChem CID68871212
Molecular FormulaC25H27FN8O4S
Molecular Weight554.61 g/mol
Exact Mass554.19
IUPAC Name5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine
SMILESCc1nc(COc2ccc(Nc3nc(Nc4cccc(S(=O)(=O)N5CCN(C)CC5)c4)ncc3F)cc2)no1
InChIInChI=1S/C25H27FN8O4S/c1-17-28-23(32-38-17)16-37-20-8-6-18(7-9-20)29-24-22(26)15-27-25(31-24)30-19-4-3-5-21(14-19)39(35,36)34-12-10-33(2)11-13-34/h3-9,14-15H,10-13,16H2,1-2H3,(H2,27,29,30,31)
InChIKeyLFMFTIXZFSEXSN-UHFFFAOYSA-N
XLogP3.31
TPSA138.61 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

2-[4-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]phenoxy]acetonitrile
CID 15605404
4-N-(3-aminophenyl)-5-fluoro-2-N-[4-[(1-methylpiperidin-4-yl)methoxy]phenyl]pyrimidine-2,4-diamine
CID 59174590
3-[[5-fluoro-4-[4-(2-morpholin-4-yl-2-oxoethoxy)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68874854
3-[[5-fluoro-4-[4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]anilino]pyrimidin-2-yl]amino]benzonitrile
CID 66939183
3-[[5-fluoro-4-(4-pyridin-4-yloxyanilino)pyrimidin-2-yl]amino]benzenesulfonamide
CID 68870477
3-[[5-fluoro-4-[4-(4-methylsulfonylpiperazine-1-carbonyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 141168330
4-N-[3-[(ethylsulfamoylamino)methyl]phenyl]-5-fluoro-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 67094000
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
3-[[5-fluoro-4-[4-(prop-2-ynylsulfamoyl)anilino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 23648558
3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 16722938
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine (CID 68871212) is 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine is Cc1nc(COc2ccc(Nc3nc(Nc4cccc(S(=O)(=O)N5CCN(C)CC5)c4)ncc3F)cc2)no1.
What is the InChIKey of 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
The InChIKey is LFMFTIXZFSEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O4S/c1-17-28-23(32-38-17)16-37-20-8-6-18(7-9-20)29-24-22(26)15-27-25(31-24)30-19-4-3-5-21(14-19)39(35,36)34-12-10-33(2)11-13-34/h3-9,14-15H,10-13,16H2,1-2H3,(H2,27,29,30,31).
What are the key properties of 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine?
5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine has a molecular weight of 554.61 g/mol, XLogP of 3.31, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-N-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]-2-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68871212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).