1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one

C25H28N6OS — CID 153096734

IUPAC1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
SMILESCc1cc(-c2cc(Nc3cnn(C)c3)ncn2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H28N6OS/c1-16-10-18(20-11-23(28-15-27-20)30-19-12-29-31(5)14-19)7-6-17(16)8-9-21(32)22-13-26-24(33-22)25(2,3)4/h6-7,10-15H,8-9H2,1-5H3,(H,27,28,30)
InChIKeyVQGMMUBWAWPKJU-UHFFFAOYSA-N
MW460.61 g/mol
LogP5.50
Rot. Bonds7

About 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one

1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one (PubChem CID 153096734) has the molecular formula C25H28N6OS and a molecular weight of 460.61 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
PubChem CID153096734
Molecular FormulaC25H28N6OS
Molecular Weight460.61 g/mol
Exact Mass460.20
IUPAC Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
SMILESCc1cc(-c2cc(Nc3cnn(C)c3)ncn2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H28N6OS/c1-16-10-18(20-11-23(28-15-27-20)30-19-12-29-31(5)14-19)7-6-17(16)8-9-21(32)22-13-26-24(33-22)25(2,3)4/h6-7,10-15H,8-9H2,1-5H3,(H,27,28,30)
InChIKeyVQGMMUBWAWPKJU-UHFFFAOYSA-N
XLogP5.50
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 149109047
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-pyridinyl]propan-1-one
CID 147321086
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-(oxan-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158182268
3-[4-[2-[[1-[(2S)-2-amino-3-hydroxypropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 159540203
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
CID 157087381
2-tert-butyl-N-[[4-(6-chloropyridazin-4-yl)-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-N-[[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyridazin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 167677158
2-tert-butyl-N-[[2-methyl-4-[6-[[1-(1-methylpiperidin-4-yl)pyrazol-3-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139709
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 158018205
2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide;1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-[[1-[(3R)-pyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]propan-1-one
CID 167627775
tert-butyl N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]carbamate;2-tert-butyl-N-[[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide;2-tert-butyl-1,3-thiazole-5-carboxylic acid
CID 167607577
2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylic acid;methyl 2-tert-butyl-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazole-5-carboxylate
CID 167704273
2-tert-butyl-N-[[2-methyl-4-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139794

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
The IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one (CID 153096734) is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one is Cc1cc(-c2cc(Nc3cnn(C)c3)ncn2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
The InChIKey is VQGMMUBWAWPKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS/c1-16-10-18(20-11-23(28-15-27-20)30-19-12-29-31(5)14-19)7-6-17(16)8-9-21(32)22-13-26-24(33-22)25(2,3)4/h6-7,10-15H,8-9H2,1-5H3,(H,27,28,30).
What are the key properties of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one?
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one has a molecular weight of 460.61 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[6-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 153096734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).