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

C17H18N6O — CID 134190211

IUPAC3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCCC(CC)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C17H18N6O/c1-3-10(4-2)14-12-6-5-11(9-13(12)24-23-14)20-17-15-16(21-22-17)19-8-7-18-15/h5-10H,3-4H2,1-2H3,(H2,19,20,21,22)
InChIKeyHYLLVLREUAXXFU-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.14
Rot. Bonds5

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

3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190211) has the molecular formula C17H18N6O and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190211
Molecular FormulaC17H18N6O
Molecular Weight322.37 g/mol
Exact Mass322.15
IUPAC Name3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine
SMILESCCC(CC)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12
InChIInChI=1S/C17H18N6O/c1-3-10(4-2)14-12-6-5-11(9-13(12)24-23-14)20-17-15-16(21-22-17)19-8-7-18-15/h5-10H,3-4H2,1-2H3,(H2,19,20,21,22)
InChIKeyHYLLVLREUAXXFU-UHFFFAOYSA-N
XLogP4.14
TPSA92.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine (CID 134190211) is 3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is CCC(CC)c1noc2cc(Nc3[nH]nc4nccnc34)ccc12.
What is the InChIKey of 3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is HYLLVLREUAXXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O/c1-3-10(4-2)14-12-6-5-11(9-13(12)24-23-14)20-17-15-16(21-22-17)19-8-7-18-15/h5-10H,3-4H2,1-2H3,(H2,19,20,21,22).
What are the key properties of 3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine?
3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 322.37 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentan-3-yl-N-(2H-pyrazolo[3,4-b]pyrazin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).