N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide

C20H21FN6O3S — CID 163290538

IUPACN-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(F)cc2)nc(S(C)=O)n1
InChIInChI=1S/C20H21FN6O3S/c1-30-19-15(4-3-9-24-19)18(28)23-11-10-22-16-12-17(27-20(26-16)31(2)29)25-14-7-5-13(21)6-8-14/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H2,22,25,26,27)
InChIKeyYXWWIIKCZJEAAF-UHFFFAOYSA-N
MW444.49 g/mol
LogP2.34
Rot. Bonds9

About N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide

N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide (PubChem CID 163290538) has the molecular formula C20H21FN6O3S and a molecular weight of 444.49 g/mol. Its IUPAC name is N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
PubChem CID163290538
Molecular FormulaC20H21FN6O3S
Molecular Weight444.49 g/mol
Exact Mass444.14
IUPAC NameN-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(F)cc2)nc(S(C)=O)n1
InChIInChI=1S/C20H21FN6O3S/c1-30-19-15(4-3-9-24-19)18(28)23-11-10-22-16-12-17(27-20(26-16)31(2)29)25-14-7-5-13(21)6-8-14/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H2,22,25,26,27)
InChIKeyYXWWIIKCZJEAAF-UHFFFAOYSA-N
XLogP2.34
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide (CID 163290538) is N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)NCCNc1cc(Nc2ccc(F)cc2)nc(S(C)=O)n1.
What is the InChIKey of N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is YXWWIIKCZJEAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O3S/c1-30-19-15(4-3-9-24-19)18(28)23-11-10-22-16-12-17(27-20(26-16)31(2)29)25-14-7-5-13(21)6-8-14/h3-9,12H,10-11H2,1-2H3,(H,23,28)(H2,22,25,26,27).
What are the key properties of N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 444.49 g/mol, XLogP of 2.34, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(4-fluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 163290538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).