2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

C25H31N9O2 — CID 71269141

About 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile

2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile (PubChem CID 71269141) has the molecular formula C25H31N9O2 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
• PubChem CID: 71269141
• Molecular Formula: C25H31N9O2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.26
• IUPAC Name: 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
• SMILES: N#CCC1CCN(c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1
• InChI: InChI=1S/C25H31N9O2/c26-8-5-18-6-9-34(10-7-18)25-29-21-17-27-31-24(36)22(21)23(30-25)28-19-1-3-20(4-2-19)33-13-11-32(12-14-33)15-16-35/h1-4,17-18,35H,5-7,9-16H2,(H,31,36)(H,28,29,30)
• InChIKey: RUXLYAGOXLTHIG-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 137.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?

The IUPAC name of 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile (CID 71269141) is 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile.

What is the SMILES notation for 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?

The canonical SMILES for 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is N#CCC1CCN(c2nc(Nc3ccc(N4CCN(CCO)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1.

What is the InChIKey of 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?

The InChIKey is RUXLYAGOXLTHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2/c26-8-5-18-6-9-34(10-7-18)25-29-21-17-27-31-24(36)22(21)23(30-25)28-19-1-3-20(4-2-19)33-13-11-32(12-14-33)15-16-35/h1-4,17-18,35H,5-7,9-16H2,(H,31,36)(H,28,29,30).

What are the key properties of 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile?

2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile has a molecular weight of 489.58 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 71269141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).