N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C23H21F3N6OS — CID 67432002

IUPACN-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(-c3cnn(C4CCOCC4)c3)s2)c1
InChIInChI=1S/C23H21F3N6OS/c1-14-8-15(10-17(9-14)30-22-27-5-2-20(31-22)23(24,25)26)19-12-28-21(34-19)16-11-29-32(13-16)18-3-6-33-7-4-18/h2,5,8-13,18H,3-4,6-7H2,1H3,(H,27,30,31)
InChIKeyVUQSESCHHBFPAB-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.89
Rot. Bonds5

About N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 67432002) has the molecular formula C23H21F3N6OS and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID67432002
Molecular FormulaC23H21F3N6OS
Molecular Weight486.52 g/mol
Exact Mass486.14
IUPAC NameN-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(-c3cnn(C4CCOCC4)c3)s2)c1
InChIInChI=1S/C23H21F3N6OS/c1-14-8-15(10-17(9-14)30-22-27-5-2-20(31-22)23(24,25)26)19-12-28-21(34-19)16-11-29-32(13-16)18-3-6-33-7-4-18/h2,5,8-13,18H,3-4,6-7H2,1H3,(H,27,30,31)
InChIKeyVUQSESCHHBFPAB-UHFFFAOYSA-N
XLogP5.89
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-(1-Methylpyrazol-4-yl)-2-[[3-[[5-(1,3-thiazol-5-yl)pyrimidin-2-yl]amino]phenyl]methyl]pyridazin-3-one
CID 127027007
N-(1,5-dimethylpyrazol-3-yl)-4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]pyrimidin-2-amine
CID 155533686
N-(3-methyl-5-{2-[2-methyl-2-(1,3,4-oxadiazol-2-yl)propyl]-1,3-thiazol-5-yl}phenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 58456287
US8759366, (1-methyl-1H-pyrazol-5-yl)[5-(3-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}-phenyl)-1,3-thiazol-2-yl]methanol
CID 67431407
US8759366, N-{3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl}-4-(trifluoromethyl)-pyrimidin-2-amine
CID 67432027
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(1-ethylpyrazol-4-yl)-1,3-thiazol-4-yl]-2-fluorophenyl]-2,6-difluorobenzenesulfonamide
CID 154958501
N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 117078132
N-[3,5-bis(trifluoromethyl)phenyl]-4-[5-(2-methoxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 11476737
3-[2-[2,4-Bis(trifluoromethyl)anilino]-6-methyl-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyridin-3-yl]propan-1-ol
CID 23139624
1-[3-(7-Pyrimidin-4-ylpyrazolo[5,1-b][1,3]thiazol-6-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46701115
1-[3-[7-(2-Aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46701116
N-[3-[2-(2,8-diazaspiro[4.5]decan-8-yl)-1,3-thiazol-5-yl]-5-methylphenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 53235506

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 67432002) is N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(-c3cnn(C4CCOCC4)c3)s2)c1.
What is the InChIKey of N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VUQSESCHHBFPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6OS/c1-14-8-15(10-17(9-14)30-22-27-5-2-20(31-22)23(24,25)26)19-12-28-21(34-19)16-11-29-32(13-16)18-3-6-33-7-4-18/h2,5,8-13,18H,3-4,6-7H2,1H3,(H,27,30,31).
What are the key properties of N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 486.52 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[2-[1-(oxan-4-yl)pyrazol-4-yl]-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 67432002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).