4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine

C20H20N6O3 — CID 6539449

IUPAC4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOCCOc1cnn2ncc(-c3ccnc(Nc4cccc(OC)c4)n3)c2c1
InChIInChI=1S/C20H20N6O3/c1-27-8-9-29-16-11-19-17(13-23-26(19)22-12-16)18-6-7-21-20(25-18)24-14-4-3-5-15(10-14)28-2/h3-7,10-13H,8-9H2,1-2H3,(H,21,24,25)
InChIKeyIEKJNVAHFVQHKN-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.96
Rot. Bonds8

About 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine

4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (PubChem CID 6539449) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
PubChem CID6539449
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
SMILESCOCCOc1cnn2ncc(-c3ccnc(Nc4cccc(OC)c4)n3)c2c1
InChIInChI=1S/C20H20N6O3/c1-27-8-9-29-16-11-19-17(13-23-26(19)22-12-16)18-6-7-21-20(25-18)24-14-4-3-5-15(10-14)28-2/h3-7,10-13H,8-9H2,1-2H3,(H,21,24,25)
InChIKeyIEKJNVAHFVQHKN-UHFFFAOYSA-N
XLogP2.96
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine (CID 6539449) is 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine is COCCOc1cnn2ncc(-c3ccnc(Nc4cccc(OC)c4)n3)c2c1.
What is the InChIKey of 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
The InChIKey is IEKJNVAHFVQHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-27-8-9-29-16-11-19-17(13-23-26(19)22-12-16)18-6-7-21-20(25-18)24-14-4-3-5-15(10-14)28-2/h3-7,10-13H,8-9H2,1-2H3,(H,21,24,25).
What are the key properties of 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine?
4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 392.42 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 6539449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).