2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid

C25H29N9O3 — CID 89417938

About 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid

2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid (PubChem CID 89417938) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid
• PubChem CID: 89417938
• Molecular Formula: C25H29N9O3
• Molecular Weight: 503.57 g/mol
• Exact Mass: 503.24
• IUPAC Name: 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid
• SMILES: N#CCN1CCN(c2nc(Nc3ccc(C4CCC(CC(=O)O)CN4)cc3)c3c(=O)[nH]ncc3n2)CC1
• InChI: InChI=1S/C25H29N9O3/c26-7-8-33-9-11-34(12-10-33)25-30-20-15-28-32-24(37)22(20)23(31-25)29-18-4-2-17(3-5-18)19-6-1-16(14-27-19)13-21(35)36/h2-5,15-16,19,27H,1,6,8-14H2,(H,32,37)(H,35,36)(H,29,30,31)
• InChIKey: XIHRCOMXOHAPQW-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 163.16 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.57
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid?

The IUPAC name of 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid (CID 89417938) is 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid?

The canonical SMILES for 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid is N#CCN1CCN(c2nc(Nc3ccc(C4CCC(CC(=O)O)CN4)cc3)c3c(=O)[nH]ncc3n2)CC1.

What is the InChIKey of 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid?

The InChIKey is XIHRCOMXOHAPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3/c26-7-8-33-9-11-34(12-10-33)25-30-20-15-28-32-24(37)22(20)23(31-25)29-18-4-2-17(3-5-18)19-6-1-16(14-27-19)13-21(35)36/h2-5,15-16,19,27H,1,6,8-14H2,(H,32,37)(H,35,36)(H,29,30,31).

What are the key properties of 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid?

2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid has a molecular weight of 503.57 g/mol, XLogP of 1.62, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-[[2-[4-(cyanomethyl)piperazin-1-yl]-5-oxo-6H-pyrimido[4,5-d]pyridazin-4-yl]amino]phenyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 89417938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).