3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine

C17H17FN6O — CID 134190096

IUPAC3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)Cc1noc2c(F)c(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C17H17FN6O/c1-17(2,3)8-11-9-4-5-10(12(18)14(9)25-24-11)21-16-13-15(22-23-16)20-7-6-19-13/h4-7H,8H2,1-3H3,(H2,20,21,22,23)
InChIKeySREXAQYCBBLTCR-UHFFFAOYSA-N
MW340.36 g/mol
LogP3.97
Rot. Bonds3

About 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine

3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190096) has the molecular formula C17H17FN6O and a molecular weight of 340.36 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190096
Molecular FormulaC17H17FN6O
Molecular Weight340.36 g/mol
Exact Mass340.14
IUPAC Name3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)Cc1noc2c(F)c(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C17H17FN6O/c1-17(2,3)8-11-9-4-5-10(12(18)14(9)25-24-11)21-16-13-15(22-23-16)20-7-6-19-13/h4-7H,8H2,1-3H3,(H2,20,21,22,23)
InChIKeySREXAQYCBBLTCR-UHFFFAOYSA-N
XLogP3.97
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (CID 134190096) is 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is CC(C)(C)Cc1noc2c(F)c(Nc3[nH]nc4nccnc34)ccc12.
What is the InChIKey of 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is SREXAQYCBBLTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O/c1-17(2,3)8-11-9-4-5-10(12(18)14(9)25-24-11)21-16-13-15(22-23-16)20-7-6-19-13/h4-7H,8H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 340.36 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-7-fluoro-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).