4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

C27H26N6O — CID 71766208

IUPAC4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESCN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1
InChIInChI=1S/C27H26N6O/c1-31(2)23-13-15-32(16-14-23)27(34)22-9-7-20(8-10-22)24-11-12-26-29-18-25(33(26)30-24)21-5-3-19(17-28)4-6-21/h3-12,18,23H,13-16H2,1-2H3
InChIKeyKTBKRHUBYKAUFQ-UHFFFAOYSA-N
MW450.55 g/mol
LogP4.10
Rot. Bonds4

About 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile

4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (PubChem CID 71766208) has the molecular formula C27H26N6O and a molecular weight of 450.55 g/mol. Its IUPAC name is 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
PubChem CID71766208
Molecular FormulaC27H26N6O
Molecular Weight450.55 g/mol
Exact Mass450.22
IUPAC Name4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile
SMILESCN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1
InChIInChI=1S/C27H26N6O/c1-31(2)23-13-15-32(16-14-23)27(34)22-9-7-20(8-10-22)24-11-12-26-29-18-25(33(26)30-24)21-5-3-19(17-28)4-6-21/h3-12,18,23H,13-16H2,1-2H3
InChIKeyKTBKRHUBYKAUFQ-UHFFFAOYSA-N
XLogP4.10
TPSA77.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.55
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The IUPAC name of 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile (CID 71766208) is 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is CN(C)C1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1.
What is the InChIKey of 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
The InChIKey is KTBKRHUBYKAUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O/c1-31(2)23-13-15-32(16-14-23)27(34)22-9-7-20(8-10-22)24-11-12-26-29-18-25(33(26)30-24)21-5-3-19(17-28)4-6-21/h3-12,18,23H,13-16H2,1-2H3.
What are the key properties of 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile?
4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile has a molecular weight of 450.55 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[4-(dimethylamino)piperidine-1-carbonyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 71766208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).