2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

C24H24F3N7OS — CID 118139278

IUPAC2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cnc(C(C)(C)C)s4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C24H24F3N7OS/c1-23(2,3)21-30-12-19(36-21)20(35)29-10-15-6-5-14(9-17(15)24(25,26)27)18-7-8-28-22(33-18)32-16-11-31-34(4)13-16/h5-9,11-13H,10H2,1-4H3,(H,29,35)(H,28,32,33)
InChIKeySYKQZQDHJPRMME-UHFFFAOYSA-N
MW515.57 g/mol
LogP5.32
Rot. Bonds6

About 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide

2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (PubChem CID 118139278) has the molecular formula C24H24F3N7OS and a molecular weight of 515.57 g/mol. Its IUPAC name is 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
PubChem CID118139278
Molecular FormulaC24H24F3N7OS
Molecular Weight515.57 g/mol
Exact Mass515.17
IUPAC Name2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide
SMILESCn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cnc(C(C)(C)C)s4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C24H24F3N7OS/c1-23(2,3)21-30-12-19(36-21)20(35)29-10-15-6-5-14(9-17(15)24(25,26)27)18-7-8-28-22(33-18)32-16-11-31-34(4)13-16/h5-9,11-13H,10H2,1-4H3,(H,29,35)(H,28,32,33)
InChIKeySYKQZQDHJPRMME-UHFFFAOYSA-N
XLogP5.32
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.57
LogP ≤ 55.32
H-Bond Donors ≤ 52
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
5-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-1H-benzo[c]azepin-5-yl)-1,3,4-thiadiazole-2-carboxamide
CID 135355929
1-(tert-butyl)-N-(2-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135355973
1-tert-butyl-N-[(5R)-2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]triazole-4-carboxamide
CID 135356071
(R)-1-(tert-butyl)-N-(8-(2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3,4,5-tetrahydro-1H-benzo[c]azepin-5-yl)-1H-1,2,3-triazole-4-carboxamide
CID 135356368
2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-4-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 162648404
N-[(1S)-7-(methylamino)-7-oxo-1-[5-[3-(trifluoromethyl)isoquinolin-7-yl]-1H-imidazol-2-yl]heptyl]-1,3-thiazole-5-carboxamide
CID 74221848
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
N-[[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]methyl]-2-tert-butyl-1,3-thiazole-5-carboxamide
CID 118139523
2-tert-butyl-N-[[2-methyl-4-[2-(pyridin-2-ylamino)pyrimidin-4-yl]phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 118139711

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide (CID 118139278) is 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is Cn1cc(Nc2nccc(-c3ccc(CNC(=O)c4cnc(C(C)(C)C)s4)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is SYKQZQDHJPRMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7OS/c1-23(2,3)21-30-12-19(36-21)20(35)29-10-15-6-5-14(9-17(15)24(25,26)27)18-7-8-28-22(33-18)32-16-11-31-34(4)13-16/h5-9,11-13H,10H2,1-4H3,(H,29,35)(H,28,32,33).
What are the key properties of 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide?
2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 515.57 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[[4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-2-(trifluoromethyl)phenyl]methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 118139278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).