piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone

C26H21N7O — CID 118000542

IUPACpiperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ncc(C#Cc4ccnc5[nH]ccc45)n3n2)cc1)N1CCNCC1
InChIInChI=1S/C26H21N7O/c34-26(32-15-13-27-14-16-32)20-3-1-19(2-4-20)23-7-8-24-30-17-21(33(24)31-23)6-5-18-9-11-28-25-22(18)10-12-29-25/h1-4,7-12,17,27H,13-16H2,(H,28,29)
InChIKeyNTYWEDNGDKQFFX-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.72
Rot. Bonds2

About piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone

piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (PubChem CID 118000542) has the molecular formula C26H21N7O and a molecular weight of 447.50 g/mol. Its IUPAC name is piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
PubChem CID118000542
Molecular FormulaC26H21N7O
Molecular Weight447.50 g/mol
Exact Mass447.18
IUPAC Namepiperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ncc(C#Cc4ccnc5[nH]ccc45)n3n2)cc1)N1CCNCC1
InChIInChI=1S/C26H21N7O/c34-26(32-15-13-27-14-16-32)20-3-1-19(2-4-20)23-7-8-24-30-17-21(33(24)31-23)6-5-18-9-11-28-25-22(18)10-12-29-25/h1-4,7-12,17,27H,13-16H2,(H,28,29)
InChIKeyNTYWEDNGDKQFFX-UHFFFAOYSA-N
XLogP2.72
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.72
H-Bond Donors ≤ 52
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 piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The IUPAC name of piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (CID 118000542) is piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.
What is the SMILES notation for piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The canonical SMILES for piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is O=C(c1ccc(-c2ccc3ncc(C#Cc4ccnc5[nH]ccc45)n3n2)cc1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The InChIKey is NTYWEDNGDKQFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N7O/c34-26(32-15-13-27-14-16-32)20-3-1-19(2-4-20)23-7-8-24-30-17-21(33(24)31-23)6-5-18-9-11-28-25-22(18)10-12-29-25/h1-4,7-12,17,27H,13-16H2,(H,28,29).
What are the key properties of piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone has a molecular weight of 447.50 g/mol, XLogP of 2.72, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[4-[3-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is sourced from PubChem (CID 118000542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).