N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C21H19F6N5O3S — CID 86674327

IUPACN-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2csc(N3CCOCC3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F3N5OS.C2HF3O2/c1-12-8-13(15-11-29-18(25-15)27-4-6-28-7-5-27)10-14(9-12)24-17-23-3-2-16(26-17)19(20,21)22;3-2(4,5)1(6)7/h2-3,8-11H,4-7H2,1H3,(H,23,24,26);(H,6,7)
InChIKeyYHLUTFPBSQJRRO-UHFFFAOYSA-N
MW535.47 g/mol
LogP5.14
Rot. Bonds4

About N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 86674327) has the molecular formula C21H19F6N5O3S and a molecular weight of 535.47 g/mol. Its IUPAC name is N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID86674327
Molecular FormulaC21H19F6N5O3S
Molecular Weight535.47 g/mol
Exact Mass535.11
IUPAC NameN-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2csc(N3CCOCC3)n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H18F3N5OS.C2HF3O2/c1-12-8-13(15-11-29-18(25-15)27-4-6-28-7-5-27)10-14(9-12)24-17-23-3-2-16(26-17)19(20,21)22;3-2(4,5)1(6)7/h2-3,8-11H,4-7H2,1H3,(H,23,24,26);(H,6,7)
InChIKeyYHLUTFPBSQJRRO-UHFFFAOYSA-N
XLogP5.14
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.47
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 71075508
4-[6-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyridazin-3-yl]benzoic acid
CID 118126839
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazole-2-carboxylic acid
CID 58456297
5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-(oxan-4-yloxy)benzoic acid
CID 118307649
8-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-2,8-diazaspiro[4.5]decane-2-carboxylic acid
CID 67239730
1-(4-methylsulfanylphenyl)-1-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethanol
CID 90353981
2-hydroxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 118307592
2-methoxy-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
CID 73294804
4-[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]pyrazol-1-yl]cyclohexane-1-carboxylic acid
CID 118208614
N-(3-methyl-5-pyrimidin-2-ylphenyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 72709145
1-[4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]piperidin-1-yl]ethanone
CID 58456389
2-methyl-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]butane-2,3-diol
CID 67432172

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 86674327) is N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2csc(N3CCOCC3)n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is YHLUTFPBSQJRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5OS.C2HF3O2/c1-12-8-13(15-11-29-18(25-15)27-4-6-28-7-5-27)10-14(9-12)24-17-23-3-2-16(26-17)19(20,21)22;3-2(4,5)1(6)7/h2-3,8-11H,4-7H2,1H3,(H,23,24,26);(H,6,7).
What are the key properties of N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 535.47 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-(2-morpholin-4-yl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethyl)pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 86674327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).