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

C18H13N7O — CID 6539386

IUPAC4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc2c(-c3ccnc(Nc4ccc(C#N)cc4)n3)cnn2n1
InChIInChI=1S/C18H13N7O/c1-26-17-7-6-16-14(11-21-25(16)24-17)15-8-9-20-18(23-15)22-13-4-2-12(10-19)3-5-13/h2-9,11H,1H3,(H,20,22,23)
InChIKeyNDGOAYJLMNXBRG-UHFFFAOYSA-N
MW343.35 g/mol
LogP2.81
Rot. Bonds4

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

4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile (PubChem CID 6539386) has the molecular formula C18H13N7O and a molecular weight of 343.35 g/mol. Its IUPAC name is 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
PubChem CID6539386
Molecular FormulaC18H13N7O
Molecular Weight343.35 g/mol
Exact Mass343.12
IUPAC Name4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile
SMILESCOc1ccc2c(-c3ccnc(Nc4ccc(C#N)cc4)n3)cnn2n1
InChIInChI=1S/C18H13N7O/c1-26-17-7-6-16-14(11-21-25(16)24-17)15-8-9-20-18(23-15)22-13-4-2-12(10-19)3-5-13/h2-9,11H,1H3,(H,20,22,23)
InChIKeyNDGOAYJLMNXBRG-UHFFFAOYSA-N
XLogP2.81
TPSA101.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
The IUPAC name of 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile (CID 6539386) is 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile.
What is the SMILES notation for 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
The canonical SMILES for 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile is COc1ccc2c(-c3ccnc(Nc4ccc(C#N)cc4)n3)cnn2n1.
What is the InChIKey of 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
The InChIKey is NDGOAYJLMNXBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N7O/c1-26-17-7-6-16-14(11-21-25(16)24-17)15-8-9-20-18(23-15)22-13-4-2-12(10-19)3-5-13/h2-9,11H,1H3,(H,20,22,23).
What are the key properties of 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile?
4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile has a molecular weight of 343.35 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(6-methoxypyrazolo[1,5-b]pyridazin-3-yl)pyrimidin-2-yl]amino]benzonitrile is sourced from PubChem (CID 6539386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).