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

C17H16F2N6O — CID 134190078

IUPAC3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)C(F)(F)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C17H16F2N6O/c1-16(2,3)17(18,19)13-10-5-4-9(8-11(10)26-25-13)22-15-12-14(23-24-15)21-7-6-20-12/h4-8H,1-3H3,(H2,21,22,23,24)
InChIKeyUJQXHTWNEXJPQV-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.38
Rot. Bonds3

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

3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190078) has the molecular formula C17H16F2N6O and a molecular weight of 358.35 g/mol. Its IUPAC name is 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190078
Molecular FormulaC17H16F2N6O
Molecular Weight358.35 g/mol
Exact Mass358.14
IUPAC Name3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)C(F)(F)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C17H16F2N6O/c1-16(2,3)17(18,19)13-10-5-4-9(8-11(10)26-25-13)22-15-12-14(23-24-15)21-7-6-20-12/h4-8H,1-3H3,(H2,21,22,23,24)
InChIKeyUJQXHTWNEXJPQV-UHFFFAOYSA-N
XLogP4.38
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (CID 134190078) is 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is CC(C)(C)C(F)(F)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12.
What is the InChIKey of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is UJQXHTWNEXJPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N6O/c1-16(2,3)17(18,19)13-10-5-4-9(8-11(10)26-25-13)22-15-12-14(23-24-15)21-7-6-20-12/h4-8H,1-3H3,(H2,21,22,23,24).
What are the key properties of 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 358.35 g/mol, XLogP of 4.38, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-difluoro-2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).