2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

C17H19FN4OS — CID 170787675

IUPAC2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NCC4(F)CCC4)nc3n2)c(O)c1
InChIInChI=1S/C17H19FN4OS/c1-10-6-11(2)14(12(23)7-10)22-8-13-15(21-22)20-16(24-13)19-9-17(18)4-3-5-17/h6-8,23H,3-5,9H2,1-2H3,(H,19,20,21)
InChIKeyVEWQBXSCAMYOPX-UHFFFAOYSA-N
MW346.43 g/mol
LogP4.11
Rot. Bonds4

About 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol

2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (PubChem CID 170787675) has the molecular formula C17H19FN4OS and a molecular weight of 346.43 g/mol. Its IUPAC name is 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.

Molecular Properties

Compound Name2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
PubChem CID170787675
Molecular FormulaC17H19FN4OS
Molecular Weight346.43 g/mol
Exact Mass346.13
IUPAC Name2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol
SMILESCc1cc(C)c(-n2cc3sc(NCC4(F)CCC4)nc3n2)c(O)c1
InChIInChI=1S/C17H19FN4OS/c1-10-6-11(2)14(12(23)7-10)22-8-13-15(21-22)20-16(24-13)19-9-17(18)4-3-5-17/h6-8,23H,3-5,9H2,1-2H3,(H,19,20,21)
InChIKeyVEWQBXSCAMYOPX-UHFFFAOYSA-N
XLogP4.11
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The IUPAC name of 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol (CID 170787675) is 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol.
What is the SMILES notation for 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The canonical SMILES for 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is Cc1cc(C)c(-n2cc3sc(NCC4(F)CCC4)nc3n2)c(O)c1.
What is the InChIKey of 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
The InChIKey is VEWQBXSCAMYOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4OS/c1-10-6-11(2)14(12(23)7-10)22-8-13-15(21-22)20-16(24-13)19-9-17(18)4-3-5-17/h6-8,23H,3-5,9H2,1-2H3,(H,19,20,21).
What are the key properties of 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol?
2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol has a molecular weight of 346.43 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1-fluorocyclobutyl)methylamino]pyrazolo[3,4-d][1,3]thiazol-2-yl]-3,5-dimethylphenol is sourced from PubChem (CID 170787675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).