3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide

C25H28N8O2 — CID 20903628

IUPAC3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide
SMILESCOc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5cc(C)ccn5)n4n3)CC2)c1
InChIInChI=1S/C25H28N8O2/c1-18-10-11-26-21(16-18)27-25(34)9-8-23-29-28-22-6-7-24(30-33(22)23)32-14-12-31(13-15-32)19-4-3-5-20(17-19)35-2/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3,(H,26,27,34)
InChIKeyVKYZSDGBIMAYGS-UHFFFAOYSA-N
MW472.55 g/mol
LogP2.73
Rot. Bonds7

About 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide

3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide (PubChem CID 20903628) has the molecular formula C25H28N8O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide.

Molecular Properties

Compound Name3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide
PubChem CID20903628
Molecular FormulaC25H28N8O2
Molecular Weight472.55 g/mol
Exact Mass472.23
IUPAC Name3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide
SMILESCOc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5cc(C)ccn5)n4n3)CC2)c1
InChIInChI=1S/C25H28N8O2/c1-18-10-11-26-21(16-18)27-25(34)9-8-23-29-28-22-6-7-24(30-33(22)23)32-14-12-31(13-15-32)19-4-3-5-20(17-19)35-2/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3,(H,26,27,34)
InChIKeyVKYZSDGBIMAYGS-UHFFFAOYSA-N
XLogP2.73
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide?
The IUPAC name of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide (CID 20903628) is 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide.
What is the SMILES notation for 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide?
The canonical SMILES for 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide is COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5cc(C)ccn5)n4n3)CC2)c1.
What is the InChIKey of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide?
The InChIKey is VKYZSDGBIMAYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-18-10-11-26-21(16-18)27-25(34)9-8-23-29-28-22-6-7-24(30-33(22)23)32-14-12-31(13-15-32)19-4-3-5-20(17-19)35-2/h3-7,10-11,16-17H,8-9,12-15H2,1-2H3,(H,26,27,34).
What are the key properties of 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide?
3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide has a molecular weight of 472.55 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(4-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 20903628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).