(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

C24H24N6O3 — CID 122351366

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(Nc2ccc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)nn2)nc1
InChIInChI=1S/C24H24N6O3/c1-17-2-6-21(25-15-17)26-22-7-8-23(28-27-22)29-10-12-30(13-11-29)24(31)9-4-18-3-5-19-20(14-18)33-16-32-19/h2-9,14-15H,10-13,16H2,1H3,(H,25,26,27)/b9-4+
InChIKeyDGPJZYZQPGXIGN-RUDMXATFSA-N
MW444.50 g/mol
LogP3.01
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 122351366) has the molecular formula C24H24N6O3 and a molecular weight of 444.50 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
PubChem CID122351366
Molecular FormulaC24H24N6O3
Molecular Weight444.50 g/mol
Exact Mass444.19
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1ccc(Nc2ccc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)nn2)nc1
InChIInChI=1S/C24H24N6O3/c1-17-2-6-21(25-15-17)26-22-7-8-23(28-27-22)29-10-12-30(13-11-29)24(31)9-4-18-3-5-19-20(14-18)33-16-32-19/h2-9,14-15H,10-13,16H2,1H3,(H,25,26,27)/b9-4+
InChIKeyDGPJZYZQPGXIGN-RUDMXATFSA-N
XLogP3.01
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

1,3-benzodioxol-5-yl-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 70702720
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(ethylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122350756
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-3-ylamino)pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122347617
(E)-3-(2-chlorophenyl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one
CID 122351352
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]prop-2-en-1-one
CID 122346346
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(pyridin-2-ylamino)pyridazin-3-yl]piperazin-1-yl]ethanone
CID 122347411
1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-2-pyrimidin-2-yloxyethanone
CID 122351296
[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]-phenylmethanone
CID 70702478
(E)-1-[4-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121059985
(2-methylphenyl)-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]methanone
CID 56919498
(Z)-3-(1,3-benzodioxol-5-yl)-1-[4-(6-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 43982131
4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]-N-phenylpiperazine-1-carboxamide
CID 56919619

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one (CID 122351366) is (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is Cc1ccc(Nc2ccc(N3CCN(C(=O)/C=C/c4ccc5c(c4)OCO5)CC3)nn2)nc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is DGPJZYZQPGXIGN-RUDMXATFSA-N. The full InChI is InChI=1S/C24H24N6O3/c1-17-2-6-21(25-15-17)26-22-7-8-23(28-27-22)29-10-12-30(13-11-29)24(31)9-4-18-3-5-19-20(14-18)33-16-32-19/h2-9,14-15H,10-13,16H2,1H3,(H,25,26,27)/b9-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 444.50 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-[4-[6-[(5-methyl-2-pyridinyl)amino]pyridazin-3-yl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 122351366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).