N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine

C26H30N6 — CID 89241157

IUPACN'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine
SMILESC#CCN(CC#C)CC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIInChI=1S/C26H30N6/c1-5-15-31(16-6-2)19-26(3,4)18-27-24-22(20-13-10-14-20)17-23-28-29-25(32(23)30-24)21-11-8-7-9-12-21/h1-2,7-9,11-12,17,20H,10,13-16,18-19H2,3-4H3,(H,27,30)
InChIKeyRJASVZXVIQERJE-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.07
Rot. Bonds9

About N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine

N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine (PubChem CID 89241157) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine
PubChem CID89241157
Molecular FormulaC26H30N6
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC NameN'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine
SMILESC#CCN(CC#C)CC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C1CCC1
InChIInChI=1S/C26H30N6/c1-5-15-31(16-6-2)19-26(3,4)18-27-24-22(20-13-10-14-20)17-23-28-29-25(32(23)30-24)21-11-8-7-9-12-21/h1-2,7-9,11-12,17,20H,10,13-16,18-19H2,3-4H3,(H,27,30)
InChIKeyRJASVZXVIQERJE-UHFFFAOYSA-N
XLogP4.07
TPSA58.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine?
The IUPAC name of N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine (CID 89241157) is N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine.
What is the SMILES notation for N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine?
The canonical SMILES for N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine is C#CCN(CC#C)CC(C)(C)CNc1nn2c(-c3ccccc3)nnc2cc1C1CCC1.
What is the InChIKey of N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine?
The InChIKey is RJASVZXVIQERJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6/c1-5-15-31(16-6-2)19-26(3,4)18-27-24-22(20-13-10-14-20)17-23-28-29-25(32(23)30-24)21-11-8-7-9-12-21/h1-2,7-9,11-12,17,20H,10,13-16,18-19H2,3-4H3,(H,27,30).
What are the key properties of N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine?
N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine has a molecular weight of 426.57 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(7-cyclobutyl-3-phenyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,2-dimethyl-N,N-bis(prop-2-ynyl)propane-1,3-diamine is sourced from PubChem (CID 89241157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).