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

C25H19N7O2 — CID 118000324

IUPACmorpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ncc(C#Cc4ccnc5[nH]ncc45)n3n2)cc1)N1CCOCC1
InChIInChI=1S/C25H19N7O2/c33-25(31-11-13-34-14-12-31)19-3-1-18(2-4-19)22-7-8-23-27-15-20(32(23)30-22)6-5-17-9-10-26-24-21(17)16-28-29-24/h1-4,7-10,15-16H,11-14H2,(H,26,28,29)
InChIKeyCRUWNHAKXPYKCF-UHFFFAOYSA-N
MW449.47 g/mol
LogP2.54
Rot. Bonds2

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

morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (PubChem CID 118000324) has the molecular formula C25H19N7O2 and a molecular weight of 449.47 g/mol. Its IUPAC name is morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.

Molecular Properties

Compound Namemorpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
PubChem CID118000324
Molecular FormulaC25H19N7O2
Molecular Weight449.47 g/mol
Exact Mass449.16
IUPAC Namemorpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone
SMILESO=C(c1ccc(-c2ccc3ncc(C#Cc4ccnc5[nH]ncc45)n3n2)cc1)N1CCOCC1
InChIInChI=1S/C25H19N7O2/c33-25(31-11-13-34-14-12-31)19-3-1-18(2-4-19)22-7-8-23-27-15-20(32(23)30-22)6-5-17-9-10-26-24-21(17)16-28-29-24/h1-4,7-10,15-16H,11-14H2,(H,26,28,29)
InChIKeyCRUWNHAKXPYKCF-UHFFFAOYSA-N
XLogP2.54
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The IUPAC name of morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone (CID 118000324) is morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone.
What is the SMILES notation for morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The canonical SMILES for morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is O=C(c1ccc(-c2ccc3ncc(C#Cc4ccnc5[nH]ncc45)n3n2)cc1)N1CCOCC1.
What is the InChIKey of morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
The InChIKey is CRUWNHAKXPYKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O2/c33-25(31-11-13-34-14-12-31)19-3-1-18(2-4-19)22-7-8-23-27-15-20(32(23)30-22)6-5-17-9-10-26-24-21(17)16-28-29-24/h1-4,7-10,15-16H,11-14H2,(H,26,28,29).
What are the key properties of morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone?
morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone has a molecular weight of 449.47 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-4-yl-[4-[3-[2-(1H-pyrazolo[3,4-b]pyridin-4-yl)ethynyl]imidazo[1,2-b]pyridazin-6-yl]phenyl]methanone is sourced from PubChem (CID 118000324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).