(2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone

C22H23BrN6O2 — CID 122351461

IUPAC(2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(Nc4ccc(C)cn4)nn3)CC2)c1
InChIInChI=1S/C22H23BrN6O2/c1-15-3-6-19(24-14-15)25-20-7-8-21(27-26-20)28-9-11-29(12-10-28)22(30)17-13-16(31-2)4-5-18(17)23/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26)
InChIKeyUUIBUDCGOWLPER-UHFFFAOYSA-N
MW483.37 g/mol
LogP3.66
Rot. Bonds5

About (2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone

(2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone (PubChem CID 122351461) has the molecular formula C22H23BrN6O2 and a molecular weight of 483.37 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
PubChem CID122351461
Molecular FormulaC22H23BrN6O2
Molecular Weight483.37 g/mol
Exact Mass482.11
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2CCN(c3ccc(Nc4ccc(C)cn4)nn3)CC2)c1
InChIInChI=1S/C22H23BrN6O2/c1-15-3-6-19(24-14-15)25-20-7-8-21(27-26-20)28-9-11-29(12-10-28)22(30)17-13-16(31-2)4-5-18(17)23/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26)
InChIKeyUUIBUDCGOWLPER-UHFFFAOYSA-N
XLogP3.66
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.37
LogP ≤ 53.66
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-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone (CID 122351461) is (2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone is COc1ccc(Br)c(C(=O)N2CCN(c3ccc(Nc4ccc(C)cn4)nn3)CC2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone?
The InChIKey is UUIBUDCGOWLPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN6O2/c1-15-3-6-19(24-14-15)25-20-7-8-21(27-26-20)28-9-11-29(12-10-28)22(30)17-13-16(31-2)4-5-18(17)23/h3-8,13-14H,9-12H2,1-2H3,(H,24,25,26).
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone has a molecular weight of 483.37 g/mol, XLogP of 3.66, 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-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 122351461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).