(2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol

C21H20F3N5OS — CID 58541690

IUPAC(2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)nc3sccn23)n1
InChIInChI=1S/C21H20F3N5OS/c1-12(2)16(11-30)27-19-25-8-7-15(26-19)18-17(28-20-29(18)9-10-31-20)13-3-5-14(6-4-13)21(22,23)24/h3-10,12,16,30H,11H2,1-2H3,(H,25,26,27)/t16-/m1/s1
InChIKeyIZZCGRVSFTUUGB-MRXNPFEDSA-N
MW447.49 g/mol
LogP4.97
Rot. Bonds6

About (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol

(2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol (PubChem CID 58541690) has the molecular formula C21H20F3N5OS and a molecular weight of 447.49 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol
PubChem CID58541690
Molecular FormulaC21H20F3N5OS
Molecular Weight447.49 g/mol
Exact Mass447.13
IUPAC Name(2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol
SMILESCC(C)[C@@H](CO)Nc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)nc3sccn23)n1
InChIInChI=1S/C21H20F3N5OS/c1-12(2)16(11-30)27-19-25-8-7-15(26-19)18-17(28-20-29(18)9-10-31-20)13-3-5-14(6-4-13)21(22,23)24/h3-10,12,16,30H,11H2,1-2H3,(H,25,26,27)/t16-/m1/s1
InChIKeyIZZCGRVSFTUUGB-MRXNPFEDSA-N
XLogP4.97
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol?
The IUPAC name of (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol (CID 58541690) is (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol?
The canonical SMILES for (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol is CC(C)[C@@H](CO)Nc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)nc3sccn23)n1.
What is the InChIKey of (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol?
The InChIKey is IZZCGRVSFTUUGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H20F3N5OS/c1-12(2)16(11-30)27-19-25-8-7-15(26-19)18-17(28-20-29(18)9-10-31-20)13-3-5-14(6-4-13)21(22,23)24/h3-10,12,16,30H,11H2,1-2H3,(H,25,26,27)/t16-/m1/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol?
(2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol has a molecular weight of 447.49 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]butan-1-ol is sourced from PubChem (CID 58541690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).