5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol

C16H18BrN5OS — CID 174306242

IUPAC5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol
SMILESCN1CCC[C@@H](Nc2nc3nn(-c4ccc(Br)cc4O)cc3s2)C1
InChIInChI=1S/C16H18BrN5OS/c1-21-6-2-3-11(8-21)18-16-19-15-14(24-16)9-22(20-15)12-5-4-10(17)7-13(12)23/h4-5,7,9,11,23H,2-3,6,8H2,1H3,(H,18,19,20)/t11-/m1/s1
InChIKeyJLAFVQGPVGVXMW-LLVKDONJSA-N
MW408.33 g/mol
LogP3.46
Rot. Bonds3

About 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol

5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol (PubChem CID 174306242) has the molecular formula C16H18BrN5OS and a molecular weight of 408.33 g/mol. Its IUPAC name is 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol.

Molecular Properties

Compound Name5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol
PubChem CID174306242
Molecular FormulaC16H18BrN5OS
Molecular Weight408.33 g/mol
Exact Mass407.04
IUPAC Name5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol
SMILESCN1CCC[C@@H](Nc2nc3nn(-c4ccc(Br)cc4O)cc3s2)C1
InChIInChI=1S/C16H18BrN5OS/c1-21-6-2-3-11(8-21)18-16-19-15-14(24-16)9-22(20-15)12-5-4-10(17)7-13(12)23/h4-5,7,9,11,23H,2-3,6,8H2,1H3,(H,18,19,20)/t11-/m1/s1
InChIKeyJLAFVQGPVGVXMW-LLVKDONJSA-N
XLogP3.46
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol?
The IUPAC name of 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol (CID 174306242) is 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol.
What is the SMILES notation for 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol?
The canonical SMILES for 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol is CN1CCC[C@@H](Nc2nc3nn(-c4ccc(Br)cc4O)cc3s2)C1.
What is the InChIKey of 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol?
The InChIKey is JLAFVQGPVGVXMW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H18BrN5OS/c1-21-6-2-3-11(8-21)18-16-19-15-14(24-16)9-22(20-15)12-5-4-10(17)7-13(12)23/h4-5,7,9,11,23H,2-3,6,8H2,1H3,(H,18,19,20)/t11-/m1/s1.
What are the key properties of 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol?
5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol has a molecular weight of 408.33 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[5-[[(3R)-1-methylpiperidin-3-yl]amino]pyrazolo[3,4-d][1,3]thiazol-2-yl]phenol is sourced from PubChem (CID 174306242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).