N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide

C28H23N7O4S — CID 86291015

IUPACN-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2c(C#Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1
InChIInChI=1S/C28H23N7O4S/c1-40(37,38)33-28(36)24-10-7-20(18-29-24)26-23(11-9-21-8-6-19-4-2-3-5-22(19)31-21)32-27-25(12-13-30-35(26)27)34-14-16-39-17-15-34/h2-8,10,12-13,18H,14-17H2,1H3,(H,33,36)
InChIKeyQTMVPNDMQDXUDG-UHFFFAOYSA-N
MW553.60 g/mol
LogP2.27
Rot. Bonds4

About N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide

N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide (PubChem CID 86291015) has the molecular formula C28H23N7O4S and a molecular weight of 553.60 g/mol. Its IUPAC name is N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide
PubChem CID86291015
Molecular FormulaC28H23N7O4S
Molecular Weight553.60 g/mol
Exact Mass553.15
IUPAC NameN-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2c(C#Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1
InChIInChI=1S/C28H23N7O4S/c1-40(37,38)33-28(36)24-10-7-20(18-29-24)26-23(11-9-21-8-6-19-4-2-3-5-22(19)31-21)32-27-25(12-13-30-35(26)27)34-14-16-39-17-15-34/h2-8,10,12-13,18H,14-17H2,1H3,(H,33,36)
InChIKeyQTMVPNDMQDXUDG-UHFFFAOYSA-N
XLogP2.27
TPSA131.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.60
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-4-[[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]carbamoylamino]benzamide
CID 72549326
1-(4-(4-Methylpiperazine-carbonyl)phenyl)-3-(4-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)phenyl)urea
CID 72549327
1-[4-[4-(Dimethylamino)piperidine-1-carbonyl]phenyl]-3-[4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]phenyl]urea
CID 72549551
N-[4-[8-morpholin-4-yl-2-[(E)-2-quinolin-2-ylethenyl]imidazo[1,2-b]pyridazin-3-yl]phenyl]sulfonylacetamide
CID 117728795
US10130622, Example 00007
CID 126741778
N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 90456083
2-(1,1-difluoropropyl)-N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyridin-3-yl]pyridine-4-carboxamide
CID 90462946
N-[6-methyl-5-(7-morpholin-4-ylpyrazolo[1,5-a]pyrimidin-5-yl)pyridin-3-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 117609948
2-(1,1-difluoroethyl)-N-[6-methyl-5-(8-morpholin-4-ylimidazo[1,2-b]pyridazin-6-yl)pyridin-3-yl]pyridine-4-carboxamide
CID 117610056
N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide
CID 117728342
2-[[5-[8-Morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]amino]acetic acid
CID 117728370
N-methylsulfonyl-4-[8-morpholin-4-yl-2-(2-quinolin-2-ylethyl)imidazo[1,2-b]pyridazin-3-yl]benzamide
CID 117728483

Frequently Asked Questions

What is the IUPAC name of N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide (CID 86291015) is N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide is CS(=O)(=O)NC(=O)c1ccc(-c2c(C#Cc3ccc4ccccc4n3)nc3c(N4CCOCC4)ccnn23)cn1.
What is the InChIKey of N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide?
The InChIKey is QTMVPNDMQDXUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N7O4S/c1-40(37,38)33-28(36)24-10-7-20(18-29-24)26-23(11-9-21-8-6-19-4-2-3-5-22(19)31-21)32-27-25(12-13-30-35(26)27)34-14-16-39-17-15-34/h2-8,10,12-13,18H,14-17H2,1H3,(H,33,36).
What are the key properties of N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide?
N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide has a molecular weight of 553.60 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylsulfonyl-5-[8-morpholin-4-yl-2-(2-quinolin-2-ylethynyl)imidazo[1,2-b]pyridazin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 86291015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).