(3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol

C26H29F3N6O2S — CID 143945479

IUPAC(3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol
SMILESCCC(CO)[C@@H](O)CNc1nc(NC(c2ccccc2)C(F)(F)F)nc(C)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H29F3N6O2S/c1-4-16(13-36)18(37)12-31-23-20(24-33-21-15(3)30-11-10-19(21)38-24)14(2)32-25(35-23)34-22(26(27,28)29)17-8-6-5-7-9-17/h5-11,16,18,22,36-37H,4,12-13H2,1-3H3,(H2,31,32,34,35)/t16?,18-,22?/m0/s1
InChIKeyBWUVSEOEAMEKKJ-OJCRERRGSA-N
MW546.62 g/mol
LogP5.27
Rot. Bonds10

About (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol

(3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol (PubChem CID 143945479) has the molecular formula C26H29F3N6O2S and a molecular weight of 546.62 g/mol. Its IUPAC name is (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol.

Molecular Properties

Compound Name(3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol
PubChem CID143945479
Molecular FormulaC26H29F3N6O2S
Molecular Weight546.62 g/mol
Exact Mass546.20
IUPAC Name(3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol
SMILESCCC(CO)[C@@H](O)CNc1nc(NC(c2ccccc2)C(F)(F)F)nc(C)c1-c1nc2c(C)nccc2s1
InChIInChI=1S/C26H29F3N6O2S/c1-4-16(13-36)18(37)12-31-23-20(24-33-21-15(3)30-11-10-19(21)38-24)14(2)32-25(35-23)34-22(26(27,28)29)17-8-6-5-7-9-17/h5-11,16,18,22,36-37H,4,12-13H2,1-3H3,(H2,31,32,34,35)/t16?,18-,22?/m0/s1
InChIKeyBWUVSEOEAMEKKJ-OJCRERRGSA-N
XLogP5.27
TPSA116.08 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.62
LogP ≤ 55.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol 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 (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol?
The IUPAC name of (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol (CID 143945479) is (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol.
What is the SMILES notation for (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol?
The canonical SMILES for (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol is CCC(CO)[C@@H](O)CNc1nc(NC(c2ccccc2)C(F)(F)F)nc(C)c1-c1nc2c(C)nccc2s1.
What is the InChIKey of (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol?
The InChIKey is BWUVSEOEAMEKKJ-OJCRERRGSA-N. The full InChI is InChI=1S/C26H29F3N6O2S/c1-4-16(13-36)18(37)12-31-23-20(24-33-21-15(3)30-11-10-19(21)38-24)14(2)32-25(35-23)34-22(26(27,28)29)17-8-6-5-7-9-17/h5-11,16,18,22,36-37H,4,12-13H2,1-3H3,(H2,31,32,34,35)/t16?,18-,22?/m0/s1.
What are the key properties of (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol?
(3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol has a molecular weight of 546.62 g/mol, XLogP of 5.27, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-ethyl-4-[[6-methyl-5-(4-methyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pyrimidin-4-yl]amino]butane-1,3-diol is sourced from PubChem (CID 143945479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).