[2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide

C21H30BN6O3- — CID 163796008

IUPAC[2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide
SMILESCN1CCN(c2ccc([N-]c3cc(B4OC(C)(C)C(C)(C)O4)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C21H30BN6O3/c1-20(2)21(3,4)31-22(30-20)17-13-16(19(29)27(6)25-17)24-18-8-7-15(14-23-18)28-11-9-26(5)10-12-28/h7-8,13-14H,9-12H2,1-6H3/q-1
InChIKeyNAVKZBMZYJXYEO-UHFFFAOYSA-N
MW425.32 g/mol
LogP1.56
Rot. Bonds4

About [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide

[2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide (PubChem CID 163796008) has the molecular formula C21H30BN6O3- and a molecular weight of 425.32 g/mol. Its IUPAC name is [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide.

Molecular Properties

Compound Name[2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide
PubChem CID163796008
Molecular FormulaC21H30BN6O3-
Molecular Weight425.32 g/mol
Exact Mass425.25
IUPAC Name[2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide
SMILESCN1CCN(c2ccc([N-]c3cc(B4OC(C)(C)C(C)(C)O4)nn(C)c3=O)nc2)CC1
InChIInChI=1S/C21H30BN6O3/c1-20(2)21(3,4)31-22(30-20)17-13-16(19(29)27(6)25-17)24-18-8-7-15(14-23-18)28-11-9-26(5)10-12-28/h7-8,13-14H,9-12H2,1-6H3/q-1
InChIKeyNAVKZBMZYJXYEO-UHFFFAOYSA-N
XLogP1.56
TPSA86.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide with MolForge

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Related Compounds

5-(4-methylpiperazin-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine
CID 150705145
N-methyl-1-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperidin-4-amine
CID 163404755
3-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 58043951
1-(6-chloro-3-pyridinyl)-4-methylpiperazine
CID 75355748
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrole-1-carboxylate;5-(4-methylpiperazin-1-yl)pyridin-2-amine
CID 175911590
5-(4-methylpiperazin-1-yl)-N-propan-2-ylpyridin-2-amine
CID 90810476
5-methoxy-1-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 138991178
N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]hydroxylamine
CID 142567302
1-[4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]piperazin-1-yl]ethanone
CID 58412363
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186573
N-(2,5-dichlorophenyl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186586
2,2-dimethyl-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]propanamide
CID 47215724

Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide?
The IUPAC name of [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide (CID 163796008) is [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide.
What is the SMILES notation for [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide?
The canonical SMILES for [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide is CN1CCN(c2ccc([N-]c3cc(B4OC(C)(C)C(C)(C)O4)nn(C)c3=O)nc2)CC1.
What is the InChIKey of [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide?
The InChIKey is NAVKZBMZYJXYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30BN6O3/c1-20(2)21(3,4)31-22(30-20)17-13-16(19(29)27(6)25-17)24-18-8-7-15(14-23-18)28-11-9-26(5)10-12-28/h7-8,13-14H,9-12H2,1-6H3/q-1.
What are the key properties of [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide?
[2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide has a molecular weight of 425.32 g/mol, XLogP of 1.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-4-yl]-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]azanide is sourced from PubChem (CID 163796008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).