2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid

C27H35N7O3 — CID 71269050

IUPAC2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCN(c2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C27H35N7O3/c1-27(2,25(36)37)18-11-15-33(16-12-18)20-9-7-19(8-10-20)29-23-22-21(17-28-32-24(22)35)30-26(31-23)34-13-5-3-4-6-14-34/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,32,35)(H,36,37)(H,29,30,31)
InChIKeyITORKKLKAZVJBF-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.16
Rot. Bonds6

About 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid

2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid (PubChem CID 71269050) has the molecular formula C27H35N7O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid
PubChem CID71269050
Molecular FormulaC27H35N7O3
Molecular Weight505.62 g/mol
Exact Mass505.28
IUPAC Name2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)C1CCN(c2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C27H35N7O3/c1-27(2,25(36)37)18-11-15-33(16-12-18)20-9-7-19(8-10-20)29-23-22-21(17-28-32-24(22)35)30-26(31-23)34-13-5-3-4-6-14-34/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,32,35)(H,36,37)(H,29,30,31)
InChIKeyITORKKLKAZVJBF-UHFFFAOYSA-N
XLogP4.16
TPSA127.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic 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 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid (CID 71269050) is 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)C1CCN(c2ccc(Nc3nc(N4CCCCCC4)nc4cn[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid?
The InChIKey is ITORKKLKAZVJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3/c1-27(2,25(36)37)18-11-15-33(16-12-18)20-9-7-19(8-10-20)29-23-22-21(17-28-32-24(22)35)30-26(31-23)34-13-5-3-4-6-14-34/h7-10,17-18H,3-6,11-16H2,1-2H3,(H,32,35)(H,36,37)(H,29,30,31).
What are the key properties of 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid?
2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid has a molecular weight of 505.62 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[2-(azepan-1-yl)-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-4-yl]-2-methylpropanoic acid is sourced from PubChem (CID 71269050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).