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

C18H19N5O — CID 134190028

IUPAC3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C18H19N5O/c1-18(2,3)10-14-12-7-6-11(9-15(12)24-23-14)20-17-13-5-4-8-19-16(13)21-22-17/h4-9H,10H2,1-3H3,(H2,19,20,21,22)
InChIKeyYJCCTRVYZHQXGH-UHFFFAOYSA-N
MW321.38 g/mol
LogP4.43
Rot. Bonds3

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

3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190028) has the molecular formula C18H19N5O and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190028
Molecular FormulaC18H19N5O
Molecular Weight321.38 g/mol
Exact Mass321.16
IUPAC Name3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESCC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12
InChIInChI=1S/C18H19N5O/c1-18(2,3)10-14-12-7-6-11(9-15(12)24-23-14)20-17-13-5-4-8-19-16(13)21-22-17/h4-9H,10H2,1-3H3,(H2,19,20,21,22)
InChIKeyYJCCTRVYZHQXGH-UHFFFAOYSA-N
XLogP4.43
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 54.43
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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190028) is 3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is CC(C)(C)Cc1noc2cc(Nc3[nH]nc4ncccc34)ccc12.
What is the InChIKey of 3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is YJCCTRVYZHQXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O/c1-18(2,3)10-14-12-7-6-11(9-15(12)24-23-14)20-17-13-5-4-8-19-16(13)21-22-17/h4-9H,10H2,1-3H3,(H2,19,20,21,22).
What are the key properties of 3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-(2,2-dimethylpropyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 321.38 g/mol, XLogP of 4.43, 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)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).