4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

C21H29N7O — CID 53357957

IUPAC4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESCC(C)CCOc1ncc(-c2cnc3ccc(NC4CCC(N)CC4)nn23)cn1
InChIInChI=1S/C21H29N7O/c1-14(2)9-10-29-21-24-11-15(12-25-21)18-13-23-20-8-7-19(27-28(18)20)26-17-5-3-16(22)4-6-17/h7-8,11-14,16-17H,3-6,9-10,22H2,1-2H3,(H,26,27)
InChIKeyLPBZPWZEMBZSER-UHFFFAOYSA-N
MW395.51 g/mol
LogP3.29
Rot. Bonds7

About 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine

4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (PubChem CID 53357957) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
PubChem CID53357957
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
SMILESCC(C)CCOc1ncc(-c2cnc3ccc(NC4CCC(N)CC4)nn23)cn1
InChIInChI=1S/C21H29N7O/c1-14(2)9-10-29-21-24-11-15(12-25-21)18-13-23-20-8-7-19(27-28(18)20)26-17-5-3-16(22)4-6-17/h7-8,11-14,16-17H,3-6,9-10,22H2,1-2H3,(H,26,27)
InChIKeyLPBZPWZEMBZSER-UHFFFAOYSA-N
XLogP3.29
TPSA103.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine 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 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine (CID 53357957) is 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is CC(C)CCOc1ncc(-c2cnc3ccc(NC4CCC(N)CC4)nn23)cn1.
What is the InChIKey of 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
The InChIKey is LPBZPWZEMBZSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-14(2)9-10-29-21-24-11-15(12-25-21)18-13-23-20-8-7-19(27-28(18)20)26-17-5-3-16(22)4-6-17/h7-8,11-14,16-17H,3-6,9-10,22H2,1-2H3,(H,26,27).
What are the key properties of 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine?
4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine has a molecular weight of 395.51 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-[2-(3-methylbutoxy)pyrimidin-5-yl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine is sourced from PubChem (CID 53357957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).