3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile

C24H22N8O — CID 155513762

IUPAC3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3c(C4CC4)nn4nc(N5CCOCC5)ccc34)n2)c1
InChIInChI=1S/C24H22N8O/c25-15-16-2-1-3-18(14-16)27-24-26-9-8-19(28-24)22-20-6-7-21(31-10-12-33-13-11-31)29-32(20)30-23(22)17-4-5-17/h1-3,6-9,14,17H,4-5,10-13H2,(H,26,27,28)
InChIKeyZIIDNIFKDKWCDA-UHFFFAOYSA-N
MW438.50 g/mol
LogP3.52
Rot. Bonds5

About 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile

3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 155513762) has the molecular formula C24H22N8O and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID155513762
Molecular FormulaC24H22N8O
Molecular Weight438.50 g/mol
Exact Mass438.19
IUPAC Name3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESN#Cc1cccc(Nc2nccc(-c3c(C4CC4)nn4nc(N5CCOCC5)ccc34)n2)c1
InChIInChI=1S/C24H22N8O/c25-15-16-2-1-3-18(14-16)27-24-26-9-8-19(28-24)22-20-6-7-21(31-10-12-33-13-11-31)29-32(20)30-23(22)17-4-5-17/h1-3,6-9,14,17H,4-5,10-13H2,(H,26,27,28)
InChIKeyZIIDNIFKDKWCDA-UHFFFAOYSA-N
XLogP3.52
TPSA104.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.50
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile (CID 155513762) is 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile is N#Cc1cccc(Nc2nccc(-c3c(C4CC4)nn4nc(N5CCOCC5)ccc34)n2)c1.
What is the InChIKey of 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is ZIIDNIFKDKWCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O/c25-15-16-2-1-3-18(14-16)27-24-26-9-8-19(28-24)22-20-6-7-21(31-10-12-33-13-11-31)29-32(20)30-23(22)17-4-5-17/h1-3,6-9,14,17H,4-5,10-13H2,(H,26,27,28).
What are the key properties of 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 438.50 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-cyclopropyl-6-morpholin-4-ylpyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 155513762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).