5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine

C20H18F3N9S — CID 88954319

IUPAC5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine
SMILESCCn1ncc2ncnc(NCCc3cnc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c21
InChIInChI=1S/C20H18F3N9S/c1-2-32-16-15(9-28-32)26-10-27-17(16)24-6-5-12-8-25-19(33-12)31-18-29-13-4-3-11(20(21,22)23)7-14(13)30-18/h3-4,7-10H,2,5-6H2,1H3,(H,24,26,27)(H2,25,29,30,31)
InChIKeyJEZJMXYHKMDZFV-UHFFFAOYSA-N
MW473.49 g/mol
LogP4.60
Rot. Bonds7

About 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine

5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine (PubChem CID 88954319) has the molecular formula C20H18F3N9S and a molecular weight of 473.49 g/mol. Its IUPAC name is 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine
PubChem CID88954319
Molecular FormulaC20H18F3N9S
Molecular Weight473.49 g/mol
Exact Mass473.14
IUPAC Name5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine
SMILESCCn1ncc2ncnc(NCCc3cnc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c21
InChIInChI=1S/C20H18F3N9S/c1-2-32-16-15(9-28-32)26-10-27-17(16)24-6-5-12-8-25-19(33-12)31-18-29-13-4-3-11(20(21,22)23)7-14(13)30-18/h3-4,7-10H,2,5-6H2,1H3,(H,24,26,27)(H2,25,29,30,31)
InChIKeyJEZJMXYHKMDZFV-UHFFFAOYSA-N
XLogP4.60
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine?
The IUPAC name of 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine (CID 88954319) is 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine is CCn1ncc2ncnc(NCCc3cnc(Nc4nc5ccc(C(F)(F)F)cc5[nH]4)s3)c21.
What is the InChIKey of 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine?
The InChIKey is JEZJMXYHKMDZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N9S/c1-2-32-16-15(9-28-32)26-10-27-17(16)24-6-5-12-8-25-19(33-12)31-18-29-13-4-3-11(20(21,22)23)7-14(13)30-18/h3-4,7-10H,2,5-6H2,1H3,(H,24,26,27)(H2,25,29,30,31).
What are the key properties of 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine?
5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine has a molecular weight of 473.49 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-ethylpyrazolo[4,5-d]pyrimidin-7-yl)amino]ethyl]-N-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 88954319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).