N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

C22H21F3N8O2S — CID 25153663

IUPACN-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc2c1cnn2C)c1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2N(C)C)s1
InChIInChI=1S/C22H21F3N8O2S/c1-11(30-20(35)17-13-8-29-33(4)18(13)28-10-27-17)21-26-9-16(36-21)19(34)31-14-6-5-12(22(23,24)25)7-15(14)32(2)3/h5-11H,1-4H3,(H,30,35)(H,31,34)
InChIKeyWWFCAUSMNBZETC-UHFFFAOYSA-N
MW518.53 g/mol
LogP3.65
Rot. Bonds6

About N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide

N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (PubChem CID 25153663) has the molecular formula C22H21F3N8O2S and a molecular weight of 518.53 g/mol. Its IUPAC name is N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
PubChem CID25153663
Molecular FormulaC22H21F3N8O2S
Molecular Weight518.53 g/mol
Exact Mass518.15
IUPAC NameN-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide
SMILESCC(NC(=O)c1ncnc2c1cnn2C)c1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2N(C)C)s1
InChIInChI=1S/C22H21F3N8O2S/c1-11(30-20(35)17-13-8-29-33(4)18(13)28-10-27-17)21-26-9-16(36-21)19(34)31-14-6-5-12(22(23,24)25)7-15(14)32(2)3/h5-11H,1-4H3,(H,30,35)(H,31,34)
InChIKeyWWFCAUSMNBZETC-UHFFFAOYSA-N
XLogP3.65
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-methyl-4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)pyrazole-4,5-dicarboxamide
CID 53469815
N-(4-((4-methylpiperazin-1-yl)methyl)phenyl)-4-((6-methylthieno[2,3-d]pyrimidin-4-yl)amino)-1H-pyrazole-3-carboxamide
CID 72195454
4-[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrazole-5-carboxamide
CID 137641983
5-(5-ethyl-2-thienyl)-N-[1-(4-methylbenzyl)-1H-pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000253
CID 134207712
CID 134207712
2-fluoro-N-[6-[3-(4-fluorophenyl)-1-methyl-5-[1-(1,3-thiazole-5-carbonyl)piperidin-4-yl]pyrazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]pyridine-4-carboxamide
CID 118537095
US10100058, Example 282
CID 134539776
US10100058, Example 361
CID 134540133
5-(5-ethylthiophen-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 1000338
N-[4-(diethylaminomethyl)phenyl]-4-(thieno[2,3-d]pyrimidin-4-ylamino)-1H-pyrazole-5-carboxamide
CID 137653052
N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-4-[(6-propan-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]-1H-pyrazole-5-carboxamide
CID 137655306
N-[3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 162673732

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide (CID 25153663) is N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is CC(NC(=O)c1ncnc2c1cnn2C)c1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2N(C)C)s1.
What is the InChIKey of N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
The InChIKey is WWFCAUSMNBZETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8O2S/c1-11(30-20(35)17-13-8-29-33(4)18(13)28-10-27-17)21-26-9-16(36-21)19(34)31-14-6-5-12(22(23,24)25)7-15(14)32(2)3/h5-11H,1-4H3,(H,30,35)(H,31,34).
What are the key properties of N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide?
N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrazolo[3,4-d]pyrimidine-4-carbonyl)amino]ethyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 25153663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).