6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid

C25H30N8O3 — CID 71273250

IUPAC6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCC(c1ccc(Nc3nc(N4CCCNCC4)nc4cn[nH]c(=O)c34)cc1)NC2
InChIInChI=1S/C25H30N8O3/c34-22-20-19(13-28-32-22)30-24(33-10-1-8-26-9-11-33)31-21(20)29-16-4-2-15(3-5-16)18-6-7-25(14-27-18)12-17(25)23(35)36/h2-5,13,17-18,26-27H,1,6-12,14H2,(H,32,34)(H,35,36)(H,29,30,31)
InChIKeyNGIIAJXGYQTJBB-UHFFFAOYSA-N
MW490.57 g/mol
LogP1.77
Rot. Bonds5

About 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid

6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 71273250) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID71273250
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid
SMILESO=C(O)C1CC12CCC(c1ccc(Nc3nc(N4CCCNCC4)nc4cn[nH]c(=O)c34)cc1)NC2
InChIInChI=1S/C25H30N8O3/c34-22-20-19(13-28-32-22)30-24(33-10-1-8-26-9-11-33)31-21(20)29-16-4-2-15(3-5-16)18-6-7-25(14-27-18)12-17(25)23(35)36/h2-5,13,17-18,26-27H,1,6-12,14H2,(H,32,34)(H,35,36)(H,29,30,31)
InChIKeyNGIIAJXGYQTJBB-UHFFFAOYSA-N
XLogP1.77
TPSA148.16 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 51.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid (CID 71273250) is 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid is O=C(O)C1CC12CCC(c1ccc(Nc3nc(N4CCCNCC4)nc4cn[nH]c(=O)c34)cc1)NC2.
What is the InChIKey of 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is NGIIAJXGYQTJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O3/c34-22-20-19(13-28-32-22)30-24(33-10-1-8-26-9-11-33)31-21(20)29-16-4-2-15(3-5-16)18-6-7-25(14-27-18)12-17(25)23(35)36/h2-5,13,17-18,26-27H,1,6-12,14H2,(H,32,34)(H,35,36)(H,29,30,31).
What are the key properties of 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid?
6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 490.57 g/mol, XLogP of 1.77, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-(1,4-diazepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-5-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 71273250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).