4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

C37H35F6N9O3S2 — CID 159273443

IUPAC4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(-c2ccnc(N)n2)ccc1C(C)CC(=O)c1cnc(C(F)(F)F)s1.Cc1cc(-c2ccnc(N)n2)ccc1C(C)N.O=C(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C19H17F3N4OS.C13H16N4.C5H2F3NO2S/c1-10-7-12(14-5-6-24-18(23)26-14)3-4-13(10)11(2)8-15(27)16-9-25-17(28-16)19(20,21)22;1-8-7-10(3-4-11(8)9(2)14)12-5-6-16-13(15)17-12;6-5(7,8)4-9-1-2(12-4)3(10)11/h3-7,9,11H,8H2,1-2H3,(H2,23,24,26);3-7,9H,14H2,1-2H3,(H2,15,16,17);1H,(H,10,11)
InChIKeyKXZPIPSIJOJKBP-UHFFFAOYSA-N
MW831.87 g/mol
LogP8.80
Rot. Bonds8

About 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 159273443) has the molecular formula C37H35F6N9O3S2 and a molecular weight of 831.87 g/mol. Its IUPAC name is 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID159273443
Molecular FormulaC37H35F6N9O3S2
Molecular Weight831.87 g/mol
Exact Mass831.22
IUPAC Name4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1cc(-c2ccnc(N)n2)ccc1C(C)CC(=O)c1cnc(C(F)(F)F)s1.Cc1cc(-c2ccnc(N)n2)ccc1C(C)N.O=C(O)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C19H17F3N4OS.C13H16N4.C5H2F3NO2S/c1-10-7-12(14-5-6-24-18(23)26-14)3-4-13(10)11(2)8-15(27)16-9-25-17(28-16)19(20,21)22;1-8-7-10(3-4-11(8)9(2)14)12-5-6-16-13(15)17-12;6-5(7,8)4-9-1-2(12-4)3(10)11/h3-7,9,11H,8H2,1-2H3,(H2,23,24,26);3-7,9H,14H2,1-2H3,(H2,15,16,17);1H,(H,10,11)
InChIKeyKXZPIPSIJOJKBP-UHFFFAOYSA-N
XLogP8.80
TPSA209.77 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.87
LogP ≤ 58.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2-Aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]propan-1-one
CID 147410135
(5S)-5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid;(5R)-5-hydroxy-5-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 157973104
4-[(1R)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 158996035
4-[(1R)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid;4-[(1S)-2-fluoro-1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]cyclohexane-1-carboxylic acid
CID 159242556
CID 161590399
CID 161590399
3-[4-(2-Aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;4-(3-methyl-4-propan-2-ylphenyl)pyrimidin-2-amine;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 162248723
4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;N-[1-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]ethyl]-2-(trifluoromethyl)-1,3-thiazole-5-carboxamide;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 167625772
3-[4-(2-Aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one
CID 159273444
1-(2-Tert-butyl-1,3-thiazol-5-yl)-3-[2-methyl-4-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]phenyl]propan-1-one
CID 147176687
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[(1R)-1-cyclohexylethyl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one
CID 147533365
(2S)-2-amino-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]propanoic acid;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane
CID 157383391
1-(2-tert-butyl-1,3-thiazol-5-yl)-3-[4-[2-[[1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylphenyl]propan-1-one;(2S)-3-[4-[[4-[4-[3-(2-tert-butyl-1,3-thiazol-5-yl)-3-oxopropyl]-3-methylphenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]-2-methylpropanoic acid;methane
CID 157715085

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid (CID 159273443) is 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is Cc1cc(-c2ccnc(N)n2)ccc1C(C)CC(=O)c1cnc(C(F)(F)F)s1.Cc1cc(-c2ccnc(N)n2)ccc1C(C)N.O=C(O)c1cnc(C(F)(F)F)s1.
What is the InChIKey of 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KXZPIPSIJOJKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4OS.C13H16N4.C5H2F3NO2S/c1-10-7-12(14-5-6-24-18(23)26-14)3-4-13(10)11(2)8-15(27)16-9-25-17(28-16)19(20,21)22;1-8-7-10(3-4-11(8)9(2)14)12-5-6-16-13(15)17-12;6-5(7,8)4-9-1-2(12-4)3(10)11/h3-7,9,11H,8H2,1-2H3,(H2,23,24,26);3-7,9H,14H2,1-2H3,(H2,15,16,17);1H,(H,10,11).
What are the key properties of 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid?
4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 831.87 g/mol, XLogP of 8.80, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminoethyl)-3-methylphenyl]pyrimidin-2-amine;3-[4-(2-aminopyrimidin-4-yl)-2-methylphenyl]-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-one;2-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 159273443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).