5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide

C27H28N6O5 — CID 155074116

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1ccccc1OC1CCOC1
InChIInChI=1S/C27H28N6O5/c1-16-20(22-8-9-25-31-24(30-17(2)34)14-33(25)32-22)12-21(27(29-16)36-3)26(35)28-13-18-6-4-5-7-23(18)38-19-10-11-37-15-19/h4-9,12,14,19H,10-11,13,15H2,1-3H3,(H,28,35)(H,30,34)
InChIKeyGYZJCPRVCXKLGD-UHFFFAOYSA-N
MW516.56 g/mol
LogP3.16
Rot. Bonds8

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide (PubChem CID 155074116) has the molecular formula C27H28N6O5 and a molecular weight of 516.56 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide
PubChem CID155074116
Molecular FormulaC27H28N6O5
Molecular Weight516.56 g/mol
Exact Mass516.21
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide
SMILESCOc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1ccccc1OC1CCOC1
InChIInChI=1S/C27H28N6O5/c1-16-20(22-8-9-25-31-24(30-17(2)34)14-33(25)32-22)12-21(27(29-16)36-3)26(35)28-13-18-6-4-5-7-23(18)38-19-10-11-37-15-19/h4-9,12,14,19H,10-11,13,15H2,1-3H3,(H,28,35)(H,30,34)
InChIKeyGYZJCPRVCXKLGD-UHFFFAOYSA-N
XLogP3.16
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.56
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide (CID 155074116) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide is COc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1ccccc1OC1CCOC1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide?
The InChIKey is GYZJCPRVCXKLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O5/c1-16-20(22-8-9-25-31-24(30-17(2)34)14-33(25)32-22)12-21(27(29-16)36-3)26(35)28-13-18-6-4-5-7-23(18)38-19-10-11-37-15-19/h4-9,12,14,19H,10-11,13,15H2,1-3H3,(H,28,35)(H,30,34).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide has a molecular weight of 516.56 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-2-methoxy-6-methyl-N-[[2-(oxolan-3-yloxy)phenyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 155074116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).