1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one

C27H21FN4OS2 — CID 58236788

IUPAC1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one
SMILESCc1nc(-c2cccc(CC(=O)Cc3cccs3)c2)c(-c2ccnc(Nc3cccc(F)c3)n2)s1
InChIInChI=1S/C27H21FN4OS2/c1-17-30-25(19-6-2-5-18(13-19)14-22(33)16-23-9-4-12-34-23)26(35-17)24-10-11-29-27(32-24)31-21-8-3-7-20(28)15-21/h2-13,15H,14,16H2,1H3,(H,29,31,32)
InChIKeyIEZIDNIKBBJDMI-UHFFFAOYSA-N
MW500.62 g/mol
LogP6.87
Rot. Bonds8

About 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one

1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one (PubChem CID 58236788) has the molecular formula C27H21FN4OS2 and a molecular weight of 500.62 g/mol. Its IUPAC name is 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one.

Molecular Properties

Compound Name1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one
PubChem CID58236788
Molecular FormulaC27H21FN4OS2
Molecular Weight500.62 g/mol
Exact Mass500.11
IUPAC Name1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one
SMILESCc1nc(-c2cccc(CC(=O)Cc3cccs3)c2)c(-c2ccnc(Nc3cccc(F)c3)n2)s1
InChIInChI=1S/C27H21FN4OS2/c1-17-30-25(19-6-2-5-18(13-19)14-22(33)16-23-9-4-12-34-23)26(35-17)24-10-11-29-27(32-24)31-21-8-3-7-20(28)15-21/h2-13,15H,14,16H2,1H3,(H,29,31,32)
InChIKeyIEZIDNIKBBJDMI-UHFFFAOYSA-N
XLogP6.87
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.62
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 25138104
N-[5-(2-{thieno[3,2-d]pyrimidin-4-ylamino}ethyl)-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 25138105
N-[4-[2-Ethyl-4-(3-methylphenyl)-1,3-thiazol-5-YL]-2-pyridyl]phenylacetamide
CID 10295235
N-(4-(2-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11518228
4-(pyrimidin-4-ylamino)-N-(4-(3-(trifluoromethyl)phenyl)thiazol-2-yl)benzamide
CID 11626366
N-(4-(4-fluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11641136
N-(4-(2,4-difluoro-3-(trifluoromethyl)phenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 11719880
N-(4-(3-ethyl-2-fluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442628
N-(4-(3-butyl-2-fluorophenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442629
N-(4-(2-fluoro-3-isobutylphenyl)thiazol-2-yl)-4-(pyrimidin-4-ylamino)benzamide
CID 44442630
1-(3-(5-(2-(2,2,6,6-Tetramethylpiperidin-4-ylamino)pyrimidin-4-yl)thiophen-2-yl)phenyl)ethanone
CID 53319861
US8759366, cis-4-hydroxy-4-(5-{3-methyl-5-[(4-thiophen-2-ylpyrimidin-2-yl)amino]phenyl}-1,3-thiazol-2-yl)cyclohexanecarboxylic acid
CID 67249902

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one?
The IUPAC name of 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one (CID 58236788) is 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one.
What is the SMILES notation for 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one?
The canonical SMILES for 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one is Cc1nc(-c2cccc(CC(=O)Cc3cccs3)c2)c(-c2ccnc(Nc3cccc(F)c3)n2)s1.
What is the InChIKey of 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one?
The InChIKey is IEZIDNIKBBJDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4OS2/c1-17-30-25(19-6-2-5-18(13-19)14-22(33)16-23-9-4-12-34-23)26(35-17)24-10-11-29-27(32-24)31-21-8-3-7-20(28)15-21/h2-13,15H,14,16H2,1H3,(H,29,31,32).
What are the key properties of 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one?
1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one has a molecular weight of 500.62 g/mol, XLogP of 6.87, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-[2-(3-fluoroanilino)pyrimidin-4-yl]-2-methyl-1,3-thiazol-4-yl]phenyl]-3-thiophen-2-ylpropan-2-one is sourced from PubChem (CID 58236788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).