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

C18H18FN5O — CID 134190010

IUPAC3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncccc34)cc(F)c12
InChIInChI=1S/C18H18FN5O/c1-18(2,3)9-13-15-12(19)7-10(8-14(15)25-24-13)21-17-11-5-4-6-20-16(11)22-23-17/h4-8H,9H2,1-3H3,(H2,20,21,22,23)
InChIKeyUHUBBAFPEVHTBP-UHFFFAOYSA-N
MW339.37 g/mol
LogP4.57
Rot. Bonds3

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

3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190010) has the molecular formula C18H18FN5O and a molecular weight of 339.37 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190010
Molecular FormulaC18H18FN5O
Molecular Weight339.37 g/mol
Exact Mass339.15
IUPAC Name3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncccc34)cc(F)c12
InChIInChI=1S/C18H18FN5O/c1-18(2,3)9-13-15-12(19)7-10(8-14(15)25-24-13)21-17-11-5-4-6-20-16(11)22-23-17/h4-8H,9H2,1-3H3,(H2,20,21,22,23)
InChIKeyUHUBBAFPEVHTBP-UHFFFAOYSA-N
XLogP4.57
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190010) is 3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncccc34)cc(F)c12.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is UHUBBAFPEVHTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O/c1-18(2,3)9-13-15-12(19)7-10(8-14(15)25-24-13)21-17-11-5-4-6-20-16(11)22-23-17/h4-8H,9H2,1-3H3,(H2,20,21,22,23).
What are the key properties of 3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 339.37 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-fluoro-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).