N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

C17H12N6O2 — CID 6539368

IUPACN-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESc1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCO5)n3)c2c1
InChIInChI=1S/C17H12N6O2/c1-2-14-12(9-20-23(14)19-6-1)13-5-7-18-17(22-13)21-11-3-4-15-16(8-11)25-10-24-15/h1-9H,10H2,(H,18,21,22)
InChIKeyQGMKFIGNGWVOSE-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.66
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (PubChem CID 6539368) has the molecular formula C17H12N6O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
PubChem CID6539368
Molecular FormulaC17H12N6O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESc1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCO5)n3)c2c1
InChIInChI=1S/C17H12N6O2/c1-2-14-12(9-20-23(14)19-6-1)13-5-7-18-17(22-13)21-11-3-4-15-16(8-11)25-10-24-15/h1-9H,10H2,(H,18,21,22)
InChIKeyQGMKFIGNGWVOSE-UHFFFAOYSA-N
XLogP2.66
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (CID 6539368) is N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCO5)n3)c2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The InChIKey is QGMKFIGNGWVOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2/c1-2-14-12(9-20-23(14)19-6-1)13-5-7-18-17(22-13)21-11-3-4-15-16(8-11)25-10-24-15/h1-9H,10H2,(H,18,21,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine has a molecular weight of 332.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 6539368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).