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

C20H20F2N6O3S — CID 163290513

IUPACN-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(F)c(F)c2)nc(S(C)=O)n1
InChIInChI=1S/C20H20F2N6O3S/c1-31-19-13(4-3-7-25-19)18(29)24-9-8-23-16-11-17(28-20(27-16)32(2)30)26-12-5-6-14(21)15(22)10-12/h3-7,10-11H,8-9H2,1-2H3,(H,24,29)(H2,23,26,27,28)
InChIKeyCZFXLKPABHNVFY-UHFFFAOYSA-N
MW462.48 g/mol
LogP2.48
Rot. Bonds9

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

N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide (PubChem CID 163290513) has the molecular formula C20H20F2N6O3S and a molecular weight of 462.48 g/mol. Its IUPAC name is N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
PubChem CID163290513
Molecular FormulaC20H20F2N6O3S
Molecular Weight462.48 g/mol
Exact Mass462.13
IUPAC NameN-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncccc1C(=O)NCCNc1cc(Nc2ccc(F)c(F)c2)nc(S(C)=O)n1
InChIInChI=1S/C20H20F2N6O3S/c1-31-19-13(4-3-7-25-19)18(29)24-9-8-23-16-11-17(28-20(27-16)32(2)30)26-12-5-6-14(21)15(22)10-12/h3-7,10-11H,8-9H2,1-2H3,(H,24,29)(H2,23,26,27,28)
InChIKeyCZFXLKPABHNVFY-UHFFFAOYSA-N
XLogP2.48
TPSA118.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 52.48
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-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide (CID 163290513) is N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide is COc1ncccc1C(=O)NCCNc1cc(Nc2ccc(F)c(F)c2)nc(S(C)=O)n1.
What is the InChIKey of N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is CZFXLKPABHNVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F2N6O3S/c1-31-19-13(4-3-7-25-19)18(29)24-9-8-23-16-11-17(28-20(27-16)32(2)30)26-12-5-6-14(21)15(22)10-12/h3-7,10-11H,8-9H2,1-2H3,(H,24,29)(H2,23,26,27,28).
What are the key properties of N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide?
N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 2.48, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(3,4-difluoroanilino)-2-methylsulfinylpyrimidin-4-yl]amino]ethyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 163290513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).