5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide

C28H31N7O4 — CID 155074193

IUPAC5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide
SMILESCOc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1cccnc1OCC1CCCC1
InChIInChI=1S/C28H31N7O4/c1-17-21(23-10-11-25-33-24(32-18(2)36)15-35(25)34-23)13-22(28(31-17)38-3)26(37)30-14-20-9-6-12-29-27(20)39-16-19-7-4-5-8-19/h6,9-13,15,19H,4-5,7-8,14,16H2,1-3H3,(H,30,37)(H,32,36)
InChIKeyHDXOAUTZLJKKRS-UHFFFAOYSA-N
MW529.60 g/mol
LogP3.96
Rot. Bonds9

About 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide

5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide (PubChem CID 155074193) has the molecular formula C28H31N7O4 and a molecular weight of 529.60 g/mol. Its IUPAC name is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide
PubChem CID155074193
Molecular FormulaC28H31N7O4
Molecular Weight529.60 g/mol
Exact Mass529.24
IUPAC Name5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide
SMILESCOc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1cccnc1OCC1CCCC1
InChIInChI=1S/C28H31N7O4/c1-17-21(23-10-11-25-33-24(32-18(2)36)15-35(25)34-23)13-22(28(31-17)38-3)26(37)30-14-20-9-6-12-29-27(20)39-16-19-7-4-5-8-19/h6,9-13,15,19H,4-5,7-8,14,16H2,1-3H3,(H,30,37)(H,32,36)
InChIKeyHDXOAUTZLJKKRS-UHFFFAOYSA-N
XLogP3.96
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 53.96
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)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide (CID 155074193) is 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide is COc1nc(C)c(-c2ccc3nc(NC(C)=O)cn3n2)cc1C(=O)NCc1cccnc1OCC1CCCC1.
What is the InChIKey of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide?
The InChIKey is HDXOAUTZLJKKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4/c1-17-21(23-10-11-25-33-24(32-18(2)36)15-35(25)34-23)13-22(28(31-17)38-3)26(37)30-14-20-9-6-12-29-27(20)39-16-19-7-4-5-8-19/h6,9-13,15,19H,4-5,7-8,14,16H2,1-3H3,(H,30,37)(H,32,36).
What are the key properties of 5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide?
5-(2-acetamidoimidazo[1,2-b]pyridazin-6-yl)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide has a molecular weight of 529.60 g/mol, XLogP of 3.96, 9 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)-N-[[2-(cyclopentylmethoxy)-3-pyridinyl]methyl]-2-methoxy-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 155074193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).