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

C27H32N6O2S — CID 149109047

IUPAC1-(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
SMILESCOCCn1cc(Nc2nccc(-c3ccc(CCC(=O)c4cnc(C(C)(C)C)s4)c(C)c3)n2)cn1
InChIInChI=1S/C27H32N6O2S/c1-18-14-20(7-6-19(18)8-9-23(34)24-16-29-25(36-24)27(2,3)4)22-10-11-28-26(32-22)31-21-15-30-33(17-21)12-13-35-5/h6-7,10-11,14-17H,8-9,12-13H2,1-5H3,(H,28,31,32)
InChIKeyQWKNEJJIKPKXEV-UHFFFAOYSA-N
MW504.66 g/mol
LogP5.61
Rot. Bonds10

About 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

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 (PubChem CID 149109047) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID149109047
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name1-(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
SMILESCOCCn1cc(Nc2nccc(-c3ccc(CCC(=O)c4cnc(C(C)(C)C)s4)c(C)c3)n2)cn1
InChIInChI=1S/C27H32N6O2S/c1-18-14-20(7-6-19(18)8-9-23(34)24-16-29-25(36-24)27(2,3)4)22-10-11-28-26(32-22)31-21-15-30-33(17-21)12-13-35-5/h6-7,10-11,14-17H,8-9,12-13H2,1-5H3,(H,28,31,32)
InChIKeyQWKNEJJIKPKXEV-UHFFFAOYSA-N
XLogP5.61
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.66
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
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
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-1,3-thiazole-5-carboxamide
CID 159502180
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
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-[(2-methylpropan-2-yl)oxy]azetidine-1-carboxamide
CID 118139252
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
2-tert-butyl-N-[[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139811
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
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
N-[[4-[2-[[1-(2-methoxyethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]methyl]-3-propan-2-yloxyazetidine-1-carboxamide
CID 118139701

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCn1cc(Nc2nccc(-c3ccc(CCC(=O)c4cnc(C(C)(C)C)s4)c(C)c3)n2)cn1.
What is the InChIKey of 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?
The InChIKey is QWKNEJJIKPKXEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-18-14-20(7-6-19(18)8-9-23(34)24-16-29-25(36-24)27(2,3)4)22-10-11-28-26(32-22)31-21-15-30-33(17-21)12-13-35-5/h6-7,10-11,14-17H,8-9,12-13H2,1-5H3,(H,28,31,32).
What are the key properties of 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?
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 has a molecular weight of 504.66 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 149109047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).