2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol

C23H20F3N5OS — CID 44530283

IUPAC2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1nc(-c2cccc(Nc3nccc(NCC(O)c4ccc(C(F)(F)F)cc4)n3)c2)cs1
InChIInChI=1S/C23H20F3N5OS/c1-14-29-19(13-33-14)16-3-2-4-18(11-16)30-22-27-10-9-21(31-22)28-12-20(32)15-5-7-17(8-6-15)23(24,25)26/h2-11,13,20,32H,12H2,1H3,(H2,27,28,30,31)
InChIKeyHLAACCXCMNSLLY-UHFFFAOYSA-N
MW471.51 g/mol
LogP5.82
Rot. Bonds7

About 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol

2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 44530283) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID44530283
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESCc1nc(-c2cccc(Nc3nccc(NCC(O)c4ccc(C(F)(F)F)cc4)n3)c2)cs1
InChIInChI=1S/C23H20F3N5OS/c1-14-29-19(13-33-14)16-3-2-4-18(11-16)30-22-27-10-9-21(31-22)28-12-20(32)15-5-7-17(8-6-15)23(24,25)26/h2-11,13,20,32H,12H2,1H3,(H2,27,28,30,31)
InChIKeyHLAACCXCMNSLLY-UHFFFAOYSA-N
XLogP5.82
TPSA82.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol (CID 44530283) is 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol is Cc1nc(-c2cccc(Nc3nccc(NCC(O)c4ccc(C(F)(F)F)cc4)n3)c2)cs1.
What is the InChIKey of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is HLAACCXCMNSLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c1-14-29-19(13-33-14)16-3-2-4-18(11-16)30-22-27-10-9-21(31-22)28-12-20(32)15-5-7-17(8-6-15)23(24,25)26/h2-11,13,20,32H,12H2,1H3,(H2,27,28,30,31).
What are the key properties of 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol?
2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 471.51 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[3-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44530283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).