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

C24H27N7OS — CID 147321086

IUPAC1-(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
SMILESCc1nc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H27N7OS/c1-15-16(7-9-20(32)21-13-26-22(33-21)24(2,3)4)6-8-18(28-15)19-10-11-25-23(30-19)29-17-12-27-31(5)14-17/h6,8,10-14H,7,9H2,1-5H3,(H,25,29,30)
InChIKeyCZUUPORGMXQFPZ-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.89
Rot. Bonds7

About 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

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 (PubChem CID 147321086) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID147321086
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name1-(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
SMILESCc1nc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C24H27N7OS/c1-15-16(7-9-20(32)21-13-26-22(33-21)24(2,3)4)6-8-18(28-15)19-10-11-25-23(30-19)29-17-12-27-31(5)14-17/h6,8,10-14H,7,9H2,1-5H3,(H,25,29,30)
InChIKeyCZUUPORGMXQFPZ-UHFFFAOYSA-N
XLogP4.89
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-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
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
N-[[2-methyl-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-pyridinyl]methyl]-1,3-thiazole-5-carboxamide
CID 158549212
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
4-[5-[(2-tert-butyl-2H-1,3-thiazol-3-yl)methyl]-6-methyl-2-pyridinyl]-N-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 150135751
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
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-4-[[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methylamino]methyl]-1,3-thiazol-5-yl]methanediol
CID 135294488

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(-c2ccnc(Nc3cnn(C)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-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-pyridinyl]propan-1-one?
The InChIKey is CZUUPORGMXQFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-15-16(7-9-20(32)21-13-26-22(33-21)24(2,3)4)6-8-18(28-15)19-10-11-25-23(30-19)29-17-12-27-31(5)14-17/h6,8,10-14H,7,9H2,1-5H3,(H,25,29,30).
What are the key properties of 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?
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 has a molecular weight of 461.60 g/mol, XLogP of 4.89, 7 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-[2-methyl-6-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 147321086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).