N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

C19H16N6O2 — CID 6539371

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESc1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCCO5)n3)c2c1
InChIInChI=1S/C19H16N6O2/c1-3-16-14(12-22-25(16)21-7-1)15-6-8-20-19(24-15)23-13-4-5-17-18(11-13)27-10-2-9-26-17/h1,3-8,11-12H,2,9-10H2,(H,20,23,24)
InChIKeyCXHLTNFGZLWOKU-UHFFFAOYSA-N
MW360.38 g/mol
LogP3.09
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (PubChem CID 6539371) has the molecular formula C19H16N6O2 and a molecular weight of 360.38 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
PubChem CID6539371
Molecular FormulaC19H16N6O2
Molecular Weight360.38 g/mol
Exact Mass360.13
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine
SMILESc1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCCO5)n3)c2c1
InChIInChI=1S/C19H16N6O2/c1-3-16-14(12-22-25(16)21-7-1)15-6-8-20-19(24-15)23-13-4-5-17-18(11-13)27-10-2-9-26-17/h1,3-8,11-12H,2,9-10H2,(H,20,23,24)
InChIKeyCXHLTNFGZLWOKU-UHFFFAOYSA-N
XLogP3.09
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine (CID 6539371) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is c1cnn2ncc(-c3ccnc(Nc4ccc5c(c4)OCCCO5)n3)c2c1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
The InChIKey is CXHLTNFGZLWOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2/c1-3-16-14(12-22-25(16)21-7-1)15-6-8-20-19(24-15)23-13-4-5-17-18(11-13)27-10-2-9-26-17/h1,3-8,11-12H,2,9-10H2,(H,20,23,24).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine has a molecular weight of 360.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 6539371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).