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

C24H26N6OS — CID 157087381

IUPAC1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cn[nH]c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H26N6OS/c1-15-11-17(19-9-10-25-23(30-19)29-18-12-27-28-13-18)6-5-16(15)7-8-20(31)21-14-26-22(32-21)24(2,3)4/h5-6,9-14H,7-8H2,1-4H3,(H,27,28)(H,25,29,30)
InChIKeyAEGCUAVRXYLLJU-UHFFFAOYSA-N
MW446.58 g/mol
LogP5.49
Rot. Bonds7

About 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

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 (PubChem CID 157087381) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
PubChem CID157087381
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one
SMILESCc1cc(-c2ccnc(Nc3cn[nH]c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H26N6OS/c1-15-11-17(19-9-10-25-23(30-19)29-18-12-27-28-13-18)6-5-16(15)7-8-20(31)21-14-26-22(32-21)24(2,3)4/h5-6,9-14H,7-8H2,1-4H3,(H,27,28)(H,25,29,30)
InChIKeyAEGCUAVRXYLLJU-UHFFFAOYSA-N
XLogP5.49
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.58
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-tert-butyl-N-[[2-methyl-4-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139811
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-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
4-[4-(aminomethyl)-3-methylphenyl]-N-(1H-pyrazol-4-yl)pyrimidin-2-amine
CID 135294650
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
3-[4-[2-[[1-amino-3-[(3R)-pyrrolidin-3-yl]iminoprop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
CID 167710846
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
3-[4-[2-[[1-amino-3-[[(2S)-morpholin-2-yl]methylimino]prop-1-en-2-yl]amino]pyrimidin-4-yl]-2-methylphenyl]-1-(2-tert-butyl-1,3-thiazol-5-yl)propan-1-one
CID 167620814
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
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-(2-pyridin-4-ylethylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139507

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-c2ccnc(Nc3cn[nH]c3)n2)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-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one?
The InChIKey is AEGCUAVRXYLLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-15-11-17(19-9-10-25-23(30-19)29-18-12-27-28-13-18)6-5-16(15)7-8-20(31)21-14-26-22(32-21)24(2,3)4/h5-6,9-14H,7-8H2,1-4H3,(H,27,28)(H,25,29,30).
What are the key properties of 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?
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 has a molecular weight of 446.58 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[2-(1H-pyrazol-4-ylamino)pyrimidin-4-yl]phenyl]propan-1-one is sourced from PubChem (CID 157087381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).