Noberastine

C17H21N5O — CID 60531

IUPAC3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-b]pyridin-2-amine
SMILESCC1=CC=C(O1)CN2C3=C(C=CC=N3)N=C2NC4CCNCC4
InChIInChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)
InChIKeyVNIOQSAWKLOGLY-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.20
Rot. Bonds4

About Noberastine

Noberastine (PubChem CID 60531) has the molecular formula C17H21N5O and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-b]pyridin-2-amine.

Molecular Properties

Compound NameNoberastine
PubChem CID60531
Molecular FormulaC17H21N5O
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Name3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-b]pyridin-2-amine
SMILESCC1=CC=C(O1)CN2C3=C(C=CC=N3)N=C2NC4CCNCC4
InChIInChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21)
InChIKeyVNIOQSAWKLOGLY-UHFFFAOYSA-N
XLogP2.20
TPSA67.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity389

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Noberastine?
The IUPAC name of Noberastine (CID 60531) is 3-[(5-methylfuran-2-yl)methyl]-N-piperidin-4-ylimidazo[4,5-b]pyridin-2-amine.
What is the SMILES notation for Noberastine?
The canonical SMILES for Noberastine is CC1=CC=C(O1)CN2C3=C(C=CC=N3)N=C2NC4CCNCC4.
What is the InChIKey of Noberastine?
The InChIKey is VNIOQSAWKLOGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-12-4-5-14(23-12)11-22-16-15(3-2-8-19-16)21-17(22)20-13-6-9-18-10-7-13/h2-5,8,13,18H,6-7,9-11H2,1H3,(H,20,21).
What are the key properties of Noberastine?
Noberastine has a molecular weight of 311.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Noberastine is sourced from PubChem (CID 60531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).