tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate

C18H20FN5O2S — CID 69033166

IUPACtert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate
SMILESCSc1ncc2c(-c3cc(F)ccc3NC(=O)OC(C)(C)C)nn(C)c2n1
InChIInChI=1S/C18H20FN5O2S/c1-18(2,3)26-17(25)21-13-7-6-10(19)8-11(13)14-12-9-20-16(27-5)22-15(12)24(4)23-14/h6-9H,1-5H3,(H,21,25)
InChIKeyIQJUDAKBKJWDHS-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.24
Rot. Bonds3

About tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate

tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate (PubChem CID 69033166) has the molecular formula C18H20FN5O2S and a molecular weight of 389.46 g/mol. Its IUPAC name is tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate
PubChem CID69033166
Molecular FormulaC18H20FN5O2S
Molecular Weight389.46 g/mol
Exact Mass389.13
IUPAC Nametert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate
SMILESCSc1ncc2c(-c3cc(F)ccc3NC(=O)OC(C)(C)C)nn(C)c2n1
InChIInChI=1S/C18H20FN5O2S/c1-18(2,3)26-17(25)21-13-7-6-10(19)8-11(13)14-12-9-20-16(27-5)22-15(12)24(4)23-14/h6-9H,1-5H3,(H,21,25)
InChIKeyIQJUDAKBKJWDHS-UHFFFAOYSA-N
XLogP4.24
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate (CID 69033166) is tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate is CSc1ncc2c(-c3cc(F)ccc3NC(=O)OC(C)(C)C)nn(C)c2n1.
What is the InChIKey of tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate?
The InChIKey is IQJUDAKBKJWDHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O2S/c1-18(2,3)26-17(25)21-13-7-6-10(19)8-11(13)14-12-9-20-16(27-5)22-15(12)24(4)23-14/h6-9H,1-5H3,(H,21,25).
What are the key properties of tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate?
tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate has a molecular weight of 389.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-fluoro-2-(1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]carbamate is sourced from PubChem (CID 69033166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).