N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane

C26H31FN4O5S — CID 159721575

IUPACN-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane
SMILESC.C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C25H27FN4O5S.CH4/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);1H4
InChIKeyNACJLIQQHUWDQR-UHFFFAOYSA-N
MW530.62 g/mol
LogP4.75
Rot. Bonds12

About N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane

N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane (PubChem CID 159721575) has the molecular formula C26H31FN4O5S and a molecular weight of 530.62 g/mol. Its IUPAC name is N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane.

Molecular Properties

Compound NameN-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane
PubChem CID159721575
Molecular FormulaC26H31FN4O5S
Molecular Weight530.62 g/mol
Exact Mass530.20
IUPAC NameN-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane
SMILESC.C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1
InChIInChI=1S/C25H27FN4O5S.CH4/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);1H4
InChIKeyNACJLIQQHUWDQR-UHFFFAOYSA-N
XLogP4.75
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane?
The IUPAC name of N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane (CID 159721575) is N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane.
What is the SMILES notation for N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane?
The canonical SMILES for N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane is C.C=CC(=O)N(C)Cc1ccc(Oc2nc(Nc3cccc(OCCCS(C)(=O)=O)c3)ncc2F)cc1.
What is the InChIKey of N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane?
The InChIKey is NACJLIQQHUWDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O5S.CH4/c1-4-23(31)30(2)17-18-9-11-20(12-10-18)35-24-22(26)16-27-25(29-24)28-19-7-5-8-21(15-19)34-13-6-14-36(3,32)33;/h4-5,7-12,15-16H,1,6,13-14,17H2,2-3H3,(H,27,28,29);1H4.
What are the key properties of N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane?
N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane has a molecular weight of 530.62 g/mol, XLogP of 4.75, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-fluoro-2-[3-(3-methylsulfonylpropoxy)anilino]pyrimidin-4-yl]oxyphenyl]methyl]-N-methylprop-2-enamide;methane is sourced from PubChem (CID 159721575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).