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

C26H31FN8O — CID 71269198

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

2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile (PubChem CID 71269198) has the molecular formula C26H31FN8O and a molecular weight of 490.59 g/mol. Its IUPAC name is 2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-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-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
• PubChem CID: 71269198
• Molecular Formula: C26H31FN8O
• Molecular Weight: 490.59 g/mol
• Exact Mass: 490.26
• IUPAC Name: 2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile
• SMILES: N#CCC1CCN(c2nc(Nc3ccc(N4CCC(CCF)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1
• InChI: InChI=1S/C26H31FN8O/c27-11-5-18-7-13-34(14-8-18)21-3-1-20(2-4-21)30-24-23-22(17-29-33-25(23)36)31-26(32-24)35-15-9-19(6-12-28)10-16-35/h1-4,17-19H,5-11,13-16H2,(H,33,36)(H,30,31,32)
• InChIKey: XVNUWBXCLRWCLO-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 113.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-fluoroethyl)piperidin-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-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile (CID 71269198) is 2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-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-fluoroethyl)piperidin-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-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is N#CCC1CCN(c2nc(Nc3ccc(N4CCC(CCF)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1.

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

The InChIKey is XVNUWBXCLRWCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN8O/c27-11-5-18-7-13-34(14-8-18)21-3-1-20(2-4-21)30-24-23-22(17-29-33-25(23)36)31-26(32-24)35-15-9-19(6-12-28)10-16-35/h1-4,17-19H,5-11,13-16H2,(H,33,36)(H,30,31,32).

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

2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile has a molecular weight of 490.59 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[4-[4-(2-fluoroethyl)piperidin-1-yl]anilino]-5-oxo-6H-pyrimido[4,5-d]pyridazin-2-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 71269198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).