N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C21H22N6O3 — CID 122288649

IUPACN-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1ccnc(Nc2ccc(NCCNC(=O)c3cccc4c3OCCO4)nn2)c1
InChIInChI=1S/C21H22N6O3/c1-14-7-8-22-19(13-14)25-18-6-5-17(26-27-18)23-9-10-24-21(28)15-3-2-4-16-20(15)30-12-11-29-16/h2-8,13H,9-12H2,1H3,(H,23,26)(H,24,28)(H,22,25,27)
InChIKeySOTZTSBOXBTELF-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.54
Rot. Bonds7

About N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide

N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 122288649) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

Compound NameN-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
PubChem CID122288649
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
SMILESCc1ccnc(Nc2ccc(NCCNC(=O)c3cccc4c3OCCO4)nn2)c1
InChIInChI=1S/C21H22N6O3/c1-14-7-8-22-19(13-14)25-18-6-5-17(26-27-18)23-9-10-24-21(28)15-3-2-4-16-20(15)30-12-11-29-16/h2-8,13H,9-12H2,1H3,(H,23,26)(H,24,28)(H,22,25,27)
InChIKeySOTZTSBOXBTELF-UHFFFAOYSA-N
XLogP2.54
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 121064497
2,4-dimethyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 121064501
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]pyridine-2-carboxamide
CID 122288531
2-chloro-6-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 42111635
N-[2-(2-methylpropanoylamino)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 68725763
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,2-diphenylacetamide
CID 121064588
(E)-3-(2-fluorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288699
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-5-nitrofuran-2-carboxamide
CID 122288549
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2-pyrazol-1-ylacetamide
CID 122288674
(E)-3-(2-methylphenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]prop-2-enamide
CID 122288698
3-(4-fluorophenoxy)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 122288707
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-4-pentoxybenzamide
CID 122288653

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The IUPAC name of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 122288649) is N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide.
What is the SMILES notation for N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The canonical SMILES for N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is Cc1ccnc(Nc2ccc(NCCNC(=O)c3cccc4c3OCCO4)nn2)c1.
What is the InChIKey of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
The InChIKey is SOTZTSBOXBTELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14-7-8-22-19(13-14)25-18-6-5-17(26-27-18)23-9-10-24-21(28)15-3-2-4-16-20(15)30-12-11-29-16/h2-8,13H,9-12H2,1H3,(H,23,26)(H,24,28)(H,22,25,27).
What are the key properties of N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide?
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 122288649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).