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

C18H17N5O — CID 134190053

IUPAC3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESc1cnc2n[nH]c(Nc3ccc4c(CC5CCC5)noc4c3)c2c1
InChIInChI=1S/C18H17N5O/c1-3-11(4-1)9-15-13-7-6-12(10-16(13)24-23-15)20-18-14-5-2-8-19-17(14)21-22-18/h2,5-8,10-11H,1,3-4,9H2,(H2,19,20,21,22)
InChIKeyKRZAEXJICNESTI-UHFFFAOYSA-N
MW319.37 g/mol
LogP4.19
Rot. Bonds4

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

3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (PubChem CID 134190053) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
PubChem CID134190053
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine
SMILESc1cnc2n[nH]c(Nc3ccc4c(CC5CCC5)noc4c3)c2c1
InChIInChI=1S/C18H17N5O/c1-3-11(4-1)9-15-13-7-6-12(10-16(13)24-23-15)20-18-14-5-2-8-19-17(14)21-22-18/h2,5-8,10-11H,1,3-4,9H2,(H2,19,20,21,22)
InChIKeyKRZAEXJICNESTI-UHFFFAOYSA-N
XLogP4.19
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The IUPAC name of 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine (CID 134190053) is 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine.
What is the SMILES notation for 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The canonical SMILES for 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is c1cnc2n[nH]c(Nc3ccc4c(CC5CCC5)noc4c3)c2c1.
What is the InChIKey of 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
The InChIKey is KRZAEXJICNESTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-3-11(4-1)9-15-13-7-6-12(10-16(13)24-23-15)20-18-14-5-2-8-19-17(14)21-22-18/h2,5-8,10-11H,1,3-4,9H2,(H2,19,20,21,22).
What are the key properties of 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine?
3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine has a molecular weight of 319.37 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)-1,2-benzoxazol-6-amine is sourced from PubChem (CID 134190053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).