6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine

C21H29ClN6O3 — CID 139546184

IUPAC6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine
SMILESCCOC(COc1cc(N2C3CCC2CN(c2cc(Cl)nnc2N)C3)ccn1)OCC
InChIInChI=1S/C21H29ClN6O3/c1-3-29-20(30-4-2)13-31-19-9-14(7-8-24-19)28-15-5-6-16(28)12-27(11-15)17-10-18(22)25-26-21(17)23/h7-10,15-16,20H,3-6,11-13H2,1-2H3,(H2,23,26)
InChIKeyABKUDGJQNNZDLS-UHFFFAOYSA-N
MW448.96 g/mol
LogP2.74
Rot. Bonds9

About 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine

6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine (PubChem CID 139546184) has the molecular formula C21H29ClN6O3 and a molecular weight of 448.96 g/mol. Its IUPAC name is 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine.

Molecular Properties

Compound Name6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine
PubChem CID139546184
Molecular FormulaC21H29ClN6O3
Molecular Weight448.96 g/mol
Exact Mass448.20
IUPAC Name6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine
SMILESCCOC(COc1cc(N2C3CCC2CN(c2cc(Cl)nnc2N)C3)ccn1)OCC
InChIInChI=1S/C21H29ClN6O3/c1-3-29-20(30-4-2)13-31-19-9-14(7-8-24-19)28-15-5-6-16(28)12-27(11-15)17-10-18(22)25-26-21(17)23/h7-10,15-16,20H,3-6,11-13H2,1-2H3,(H2,23,26)
InChIKeyABKUDGJQNNZDLS-UHFFFAOYSA-N
XLogP2.74
TPSA98.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.96
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?
The IUPAC name of 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine (CID 139546184) is 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine.
What is the SMILES notation for 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?
The canonical SMILES for 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine is CCOC(COc1cc(N2C3CCC2CN(c2cc(Cl)nnc2N)C3)ccn1)OCC.
What is the InChIKey of 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?
The InChIKey is ABKUDGJQNNZDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O3/c1-3-29-20(30-4-2)13-31-19-9-14(7-8-24-19)28-15-5-6-16(28)12-27(11-15)17-10-18(22)25-26-21(17)23/h7-10,15-16,20H,3-6,11-13H2,1-2H3,(H2,23,26).
What are the key properties of 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine?
6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine has a molecular weight of 448.96 g/mol, XLogP of 2.74, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[8-[2-(2,2-diethoxyethoxy)-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-amine is sourced from PubChem (CID 139546184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).