(2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone

C21H21BrN6O2 — CID 122347452

IUPAC(2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(Nc4ccccn4)nn3)CC2)c1
InChIInChI=1S/C21H21BrN6O2/c1-30-15-5-6-17(22)16(14-15)21(29)28-12-10-27(11-13-28)20-8-7-19(25-26-20)24-18-4-2-3-9-23-18/h2-9,14H,10-13H2,1H3,(H,23,24,25)
InChIKeyIGZPBSZNBOPIRT-UHFFFAOYSA-N
MW469.34 g/mol
LogP3.35
Rot. Bonds5

About (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122347452) has the molecular formula C21H21BrN6O2 and a molecular weight of 469.34 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID122347452
Molecular FormulaC21H21BrN6O2
Molecular Weight469.34 g/mol
Exact Mass468.09
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(Nc4ccccn4)nn3)CC2)c1
InChIInChI=1S/C21H21BrN6O2/c1-30-15-5-6-17(22)16(14-15)21(29)28-12-10-27(11-13-28)20-8-7-19(25-26-20)24-18-4-2-3-9-23-18/h2-9,14H,10-13H2,1H3,(H,23,24,25)
InChIKeyIGZPBSZNBOPIRT-UHFFFAOYSA-N
XLogP3.35
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone (CID 122347452) is (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCN(c3ccc(Nc4ccccn4)nn3)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is IGZPBSZNBOPIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN6O2/c1-30-15-5-6-17(22)16(14-15)21(29)28-12-10-27(11-13-28)20-8-7-19(25-26-20)24-18-4-2-3-9-23-18/h2-9,14H,10-13H2,1H3,(H,23,24,25).
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 469.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122347452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).