2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone

C25H29N7OS — CID 59173683

IUPAC2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Cc3nc(C(C)(C)C)cs3)ccc2C)ncn1
InChIInChI=1S/C25H29N7OS/c1-15-7-8-17(19(33)11-24-30-20(13-34-24)25(3,4)5)10-18(15)29-23-9-16(2)31-32(23)22-12-21(26-6)27-14-28-22/h7-10,12-14,29H,11H2,1-6H3,(H,26,27,28)
InChIKeyZFDLUXRIUIDHFO-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.24
Rot. Bonds7

About 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone

2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone (PubChem CID 59173683) has the molecular formula C25H29N7OS and a molecular weight of 475.62 g/mol. Its IUPAC name is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone
PubChem CID59173683
Molecular FormulaC25H29N7OS
Molecular Weight475.62 g/mol
Exact Mass475.22
IUPAC Name2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Cc3nc(C(C)(C)C)cs3)ccc2C)ncn1
InChIInChI=1S/C25H29N7OS/c1-15-7-8-17(19(33)11-24-30-20(13-34-24)25(3,4)5)10-18(15)29-23-9-16(2)31-32(23)22-12-21(26-6)27-14-28-22/h7-10,12-14,29H,11H2,1-6H3,(H,26,27,28)
InChIKeyZFDLUXRIUIDHFO-UHFFFAOYSA-N
XLogP5.24
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

N-[2-(2-fluoropropan-2-yl)-4-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
CID 59173673
N-methyl-6-[3-methyl-5-(2-methylanilino)pyrazol-1-yl]pyrimidin-4-amine
CID 141200724
1-[3-(1,1-difluoroethyl)phenyl]-3-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]urea
CID 59173343
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 115787104
3-[[tert-butyl(hydroxy)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 88536126
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-(3,5-difluorophenyl)ethanone
CID 79820414
3-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68703958
3-[(E)-3-aminoprop-1-enyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68703008
3,3,3-trifluoro-2,2-dimethyl-N-[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]propanamide
CID 146142868
3-[[2-methoxyethyl(methyl)amino]methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 59173481
3-[1-(dimethylamino)ethyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
CID 68702675
2,6-difluoro-3-methyl-N-[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]benzamide
CID 166319718

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone?
The IUPAC name of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone (CID 59173683) is 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone.
What is the SMILES notation for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone?
The canonical SMILES for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone is CNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Cc3nc(C(C)(C)C)cs3)ccc2C)ncn1.
What is the InChIKey of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone?
The InChIKey is ZFDLUXRIUIDHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7OS/c1-15-7-8-17(19(33)11-24-30-20(13-34-24)25(3,4)5)10-18(15)29-23-9-16(2)31-32(23)22-12-21(26-6)27-14-28-22/h7-10,12-14,29H,11H2,1-6H3,(H,26,27,28).
What are the key properties of 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone?
2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone has a molecular weight of 475.62 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-1,3-thiazol-2-yl)-1-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]ethanone is sourced from PubChem (CID 59173683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).