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

C25H27FN6OS — CID 157212571

IUPAC1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
SMILESCc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H27FN6OS/c1-15-10-17(22-19(26)12-28-24(31-22)30-18-11-29-32(5)14-18)7-6-16(15)8-9-20(33)21-13-27-23(34-21)25(2,3)4/h6-7,10-14H,8-9H2,1-5H3,(H,28,30,31)
InChIKeyJZWVRXFZQBAXNJ-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.64
Rot. Bonds7

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

1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one (PubChem CID 157212571) has the molecular formula C25H27FN6OS and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-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-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
PubChem CID157212571
Molecular FormulaC25H27FN6OS
Molecular Weight478.60 g/mol
Exact Mass478.20
IUPAC Name1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
SMILESCc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CCC(=O)c1cnc(C(C)(C)C)s1
InChIInChI=1S/C25H27FN6OS/c1-15-10-17(22-19(26)12-28-24(31-22)30-18-11-29-32(5)14-18)7-6-16(15)8-9-20(33)21-13-27-23(34-21)25(2,3)4/h6-7,10-14H,8-9H2,1-5H3,(H,28,30,31)
InChIKeyJZWVRXFZQBAXNJ-UHFFFAOYSA-N
XLogP5.64
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 91809176
2-tert-butyl-N-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]-1,3-thiazole-5-carboxamide
CID 118139251
2-tert-butyl-N-[[2-methyl-4-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139384
2-tert-butyl-N-[[2-methyl-4-[2-[(1-methyltriazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139497
2-tert-butyl-N-[[2-methyl-4-[2-[(1-methylpyrazol-3-yl)amino]pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 134396216
N-[2-methyl-4-(3-methyl-1H-pyrazol-5-yl)pyrimidin-5-yl]-3-(4-methyl-1,3-thiazol-2-yl)-4-(trifluoromethyl)benzamide
CID 118392420
5-(3-methylphenyl)-N-[1-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]pyrazol-4-yl]-1,3-thiazole-4-carboxamide
CID 126842431
N-[1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 147340712
N-(1-(1-(2,4-bis(trifluoromethyl)phenyl)ethyl)-1H-pyrazol-4-yl)-2-(pridin-2-yl)thiazole-5-carboxamide
CID 147340714
US11008304, Example 67
CID 147776440
N-[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 153159935
N-[1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]pyrazol-4-yl]-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 147340713

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-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-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one (CID 157212571) is 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-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-[5-fluoro-2-[(1-methylpyrazol-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-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is Cc1cc(-c2nc(Nc3cnn(C)c3)ncc2F)ccc1CCC(=O)c1cnc(C(C)(C)C)s1.
What is the InChIKey of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
The InChIKey is JZWVRXFZQBAXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6OS/c1-15-10-17(22-19(26)12-28-24(31-22)30-18-11-29-32(5)14-18)7-6-16(15)8-9-20(33)21-13-27-23(34-21)25(2,3)4/h6-7,10-14H,8-9H2,1-5H3,(H,28,30,31).
What are the key properties of 1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one?
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one has a molecular weight of 478.60 g/mol, XLogP of 5.64, 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-[4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one is sourced from PubChem (CID 157212571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).