2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide

C21H22N4O5S — CID 143853410

IUPAC2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide
SMILESCOCC(C)Oc1cc(C(=O)Nc2ccncn2)cc(Oc2ccc(S(C)=O)cc2)n1
InChIInChI=1S/C21H22N4O5S/c1-14(12-28-2)29-19-10-15(21(26)24-18-8-9-22-13-23-18)11-20(25-19)30-16-4-6-17(7-5-16)31(3)27/h4-11,13-14H,12H2,1-3H3,(H,22,23,24,26)
InChIKeyNDTHBSXGOFGXBA-UHFFFAOYSA-N
MW442.50 g/mol
LogP3.07
Rot. Bonds9

About 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide

2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide (PubChem CID 143853410) has the molecular formula C21H22N4O5S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide.

Molecular Properties

Compound Name2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide
PubChem CID143853410
Molecular FormulaC21H22N4O5S
Molecular Weight442.50 g/mol
Exact Mass442.13
IUPAC Name2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide
SMILESCOCC(C)Oc1cc(C(=O)Nc2ccncn2)cc(Oc2ccc(S(C)=O)cc2)n1
InChIInChI=1S/C21H22N4O5S/c1-14(12-28-2)29-19-10-15(21(26)24-18-8-9-22-13-23-18)11-20(25-19)30-16-4-6-17(7-5-16)31(3)27/h4-11,13-14H,12H2,1-3H3,(H,22,23,24,26)
InChIKeyNDTHBSXGOFGXBA-UHFFFAOYSA-N
XLogP3.07
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[6-[[2-(4-methoxyphenoxy)-6-[(2R)-1-methoxypropan-2-yl]oxypyridine-4-carbonyl]amino]-3-pyridinyl]acetate
CID 67765342
methyl 6-[[2-(4-benzamidophenoxy)-6-[(2R)-1-methoxypropan-2-yl]oxypyridine-4-carbonyl]amino]pyridine-3-carboxylate
CID 143828089
6-[[2-(4-ethylsulfonylphenoxy)-6-[(2R)-1-methoxypropan-2-yl]oxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67489750
2-(4-fluorophenoxy)-6-[(2R)-1-methoxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)pyridine-4-carboxamide
CID 67489767
2-[(2R)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-6-(4-methylsulfonylphenoxy)pyridine-4-carboxamide
CID 67489794
2-[4-(azetidine-1-carbonyl)phenoxy]-6-[(2R)-1-methoxypropan-2-yl]oxy-N-(1H-pyrazol-5-yl)pyridine-4-carboxamide
CID 67765354
6-[[2-(4-methoxyphenoxy)-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67489827
N-carbamothioyl-2-[(2R)-1-methoxypropan-2-yl]oxy-6-(3-methylphenoxy)pyridine-4-carboxamide
CID 87419934
4-(1-methoxypropan-2-yloxy)-6-(4-methylsulfonylphenoxy)pyrimidine-2-carboxylic acid
CID 67486111
6-[[2-[(2S)-1-hydroxypropan-2-yl]oxy-6-propan-2-yloxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67765328
N-[(Z)-1-amino-3-(methylamino)prop-2-enylidene]-2-(1-methoxypropan-2-ylamino)-6-(4-methylsulfinylphenoxy)pyridine-4-carboxamide
CID 143853409
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630

Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide?
The IUPAC name of 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide (CID 143853410) is 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide.
What is the SMILES notation for 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide?
The canonical SMILES for 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide is COCC(C)Oc1cc(C(=O)Nc2ccncn2)cc(Oc2ccc(S(C)=O)cc2)n1.
What is the InChIKey of 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide?
The InChIKey is NDTHBSXGOFGXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5S/c1-14(12-28-2)29-19-10-15(21(26)24-18-8-9-22-13-23-18)11-20(25-19)30-16-4-6-17(7-5-16)31(3)27/h4-11,13-14H,12H2,1-3H3,(H,22,23,24,26).
What are the key properties of 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide?
2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide has a molecular weight of 442.50 g/mol, XLogP of 3.07, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxypropan-2-yloxy)-6-(4-methylsulfinylphenoxy)-N-pyrimidin-4-ylpyridine-4-carboxamide is sourced from PubChem (CID 143853410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).