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

C25H28N8O2 — CID 20903597

IUPAC3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-methyl-2-pyridinyl)propanamide
SMILESCOc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ncccc5C)n4n3)CC2)c1
InChIInChI=1S/C25H28N8O2/c1-18-5-4-12-26-25(18)27-24(34)11-10-22-29-28-21-8-9-23(30-33(21)22)32-15-13-31(14-16-32)19-6-3-7-20(17-19)35-2/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,26,27,34)
InChIKeyGODNMICIRYUXHX-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-(3-methyl-2-pyridinyl)propanamide

3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-methyl-2-pyridinyl)propanamide (PubChem CID 20903597) 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-(3-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-(3-methyl-2-pyridinyl)propanamide
PubChem CID20903597
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-(3-methyl-2-pyridinyl)propanamide
SMILESCOc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ncccc5C)n4n3)CC2)c1
InChIInChI=1S/C25H28N8O2/c1-18-5-4-12-26-25(18)27-24(34)11-10-22-29-28-21-8-9-23(30-33(21)22)32-15-13-31(14-16-32)19-6-3-7-20(17-19)35-2/h3-9,12,17H,10-11,13-16H2,1-2H3,(H,26,27,34)
InChIKeyGODNMICIRYUXHX-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-(3-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-(3-methyl-2-pyridinyl)propanamide (CID 20903597) is 3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-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-(3-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-(3-methyl-2-pyridinyl)propanamide is COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)Nc5ncccc5C)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-(3-methyl-2-pyridinyl)propanamide?
The InChIKey is GODNMICIRYUXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2/c1-18-5-4-12-26-25(18)27-24(34)11-10-22-29-28-21-8-9-23(30-33(21)22)32-15-13-31(14-16-32)19-6-3-7-20(17-19)35-2/h3-9,12,17H,10-11,13-16H2,1-2H3,(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-(3-methyl-2-pyridinyl)propanamide?
3-[6-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]-N-(3-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-(3-methyl-2-pyridinyl)propanamide is sourced from PubChem (CID 20903597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).