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

C27H30N8O3 — CID 71269123

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

6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 71269123) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid
• PubChem CID: 71269123
• Molecular Formula: C27H30N8O3
• Molecular Weight: 514.59 g/mol
• Exact Mass: 514.24
• IUPAC Name: 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid
• SMILES: N#CCC1CCN(c2nc(Nc3ccc(N4CCC5(CC4)CC5C(=O)O)cc3)c3c(=O)[nH]ncc3n2)CC1
• InChI: InChI=1S/C27H30N8O3/c28-10-5-17-6-11-35(12-7-17)26-31-21-16-29-33-24(36)22(21)23(32-26)30-18-1-3-19(4-2-18)34-13-8-27(9-14-34)15-20(27)25(37)38/h1-4,16-17,20H,5-9,11-15H2,(H,33,36)(H,37,38)(H,30,31,32)
• InChIKey: RNQMLAFFGHZWGQ-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 151.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.59
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

The IUPAC name of 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 71269123) is 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

What is the SMILES notation for 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

The canonical SMILES for 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid is N#CCC1CCN(c2nc(Nc3ccc(N4CCC5(CC4)CC5C(=O)O)cc3)c3c(=O)[nH]ncc3n2)CC1.

What is the InChIKey of 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

The InChIKey is RNQMLAFFGHZWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c28-10-5-17-6-11-35(12-7-17)26-31-21-16-29-33-24(36)22(21)23(32-26)30-18-1-3-19(4-2-18)34-13-8-27(9-14-34)15-20(27)25(37)38/h1-4,16-17,20H,5-9,11-15H2,(H,33,36)(H,37,38)(H,30,31,32).

What are the key properties of 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid?

6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 514.59 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[2-[4-(cyanomethyl)piperidin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 71269123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).