N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine

C25H20N6O2 — CID 6539433

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccccc3)nn2n1
InChIInChI=1S/C25H20N6O2/c1-16-7-9-20-23(24(30-31(20)29-16)17-5-3-2-4-6-17)19-11-12-26-25(28-19)27-18-8-10-21-22(15-18)33-14-13-32-21/h2-12,15H,13-14H2,1H3,(H,26,27,28)
InChIKeyGHVWPRGGKCMKBF-UHFFFAOYSA-N
MW436.48 g/mol
LogP4.68
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (PubChem CID 6539433) has the molecular formula C25H20N6O2 and a molecular weight of 436.48 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
PubChem CID6539433
Molecular FormulaC25H20N6O2
Molecular Weight436.48 g/mol
Exact Mass436.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine
SMILESCc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccccc3)nn2n1
InChIInChI=1S/C25H20N6O2/c1-16-7-9-20-23(24(30-31(20)29-16)17-5-3-2-4-6-17)19-11-12-26-25(28-19)27-18-8-10-21-22(15-18)33-14-13-32-21/h2-12,15H,13-14H2,1H3,(H,26,27,28)
InChIKeyGHVWPRGGKCMKBF-UHFFFAOYSA-N
XLogP4.68
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine (CID 6539433) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccccc3)nn2n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
The InChIKey is GHVWPRGGKCMKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O2/c1-16-7-9-20-23(24(30-31(20)29-16)17-5-3-2-4-6-17)19-11-12-26-25(28-19)27-18-8-10-21-22(15-18)33-14-13-32-21/h2-12,15H,13-14H2,1H3,(H,26,27,28).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine has a molecular weight of 436.48 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(6-methyl-2-phenylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-amine is sourced from PubChem (CID 6539433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).