4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid

C25H30N6O6S — CID 87159317

IUPAC4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid
SMILESCOc1cc(N2CCc3nc(NC(=O)Nc4ccccc4OCCC(C)(C)C(=O)O)sc3C2)nc(OC)n1
InChIInChI=1S/C25H30N6O6S/c1-25(2,21(32)33)10-12-37-17-8-6-5-7-15(17)26-22(34)30-24-27-16-9-11-31(14-18(16)38-24)19-13-20(35-3)29-23(28-19)36-4/h5-8,13H,9-12,14H2,1-4H3,(H,32,33)(H2,26,27,30,34)
InChIKeyNOIXQWXQNAEWQL-UHFFFAOYSA-N
MW542.62 g/mol
LogP4.04
Rot. Bonds10

About 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid

4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid (PubChem CID 87159317) has the molecular formula C25H30N6O6S and a molecular weight of 542.62 g/mol. Its IUPAC name is 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid
PubChem CID87159317
Molecular FormulaC25H30N6O6S
Molecular Weight542.62 g/mol
Exact Mass542.19
IUPAC Name4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid
SMILESCOc1cc(N2CCc3nc(NC(=O)Nc4ccccc4OCCC(C)(C)C(=O)O)sc3C2)nc(OC)n1
InChIInChI=1S/C25H30N6O6S/c1-25(2,21(32)33)10-12-37-17-8-6-5-7-15(17)26-22(34)30-24-27-16-9-11-31(14-18(16)38-24)19-13-20(35-3)29-23(28-19)36-4/h5-8,13H,9-12,14H2,1-4H3,(H,32,33)(H2,26,27,30,34)
InChIKeyNOIXQWXQNAEWQL-UHFFFAOYSA-N
XLogP4.04
TPSA148.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.62
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid with MolForge

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Related Compounds

1-(2-acetylphenyl)-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 87159321
2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(2-isocyanopropan-2-yl)benzamide
CID 87159065
1-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-(3-methoxyphenyl)urea
CID 58440883
2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-[(2S)-1-hydroxypropan-2-yl]benzamide
CID 87159278
2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-piperidin-4-ylbenzamide
CID 87159118
(2R)-N-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-hydroxy-2-phenylacetamide
CID 58441018
2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-(oxan-3-yl)benzamide
CID 87159341
1-cyclohexyl-3-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
CID 58440875
3-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]-N-ethylpyridine-4-carboxamide
CID 87159095
1-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-(3-morpholin-4-yl-3-oxopropyl)urea
CID 58441151
N-[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 58441012
1-[5-(dimethylsulfamoyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]-3-(2-methoxyphenyl)urea
CID 90533125

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid (CID 87159317) is 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid is COc1cc(N2CCc3nc(NC(=O)Nc4ccccc4OCCC(C)(C)C(=O)O)sc3C2)nc(OC)n1.
What is the InChIKey of 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid?
The InChIKey is NOIXQWXQNAEWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O6S/c1-25(2,21(32)33)10-12-37-17-8-6-5-7-15(17)26-22(34)30-24-27-16-9-11-31(14-18(16)38-24)19-13-20(35-3)29-23(28-19)36-4/h5-8,13H,9-12,14H2,1-4H3,(H,32,33)(H2,26,27,30,34).
What are the key properties of 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid?
4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid has a molecular weight of 542.62 g/mol, XLogP of 4.04, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(2,6-dimethoxypyrimidin-4-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]carbamoylamino]phenoxy]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 87159317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).