3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane

C26H34ClFN6O2 — CID 143149918

About 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane

3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane (PubChem CID 143149918) has the molecular formula C26H34ClFN6O2 and a molecular weight of 517.05 g/mol. Its IUPAC name is 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane.

Molecular Properties

• Compound Name: 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane
• PubChem CID: 143149918
• Molecular Formula: C26H34ClFN6O2
• Molecular Weight: 517.05 g/mol
• Exact Mass: 516.24
• IUPAC Name: 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane
• SMILES: CC.CN1CCC(Oc2ccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)cc2Cl)CC1
• InChI: InChI=1S/C24H28ClFN6O2.C2H6/c1-32-8-6-16(7-9-32)34-19-5-4-15(11-17(19)25)29-24-28-12-18(26)23(31-24)30-21-14-3-2-13(10-14)20(21)22(27)33;1-2/h2-5,11-14,16,20-21H,6-10H2,1H3,(H2,27,33)(H2,28,29,30,31);1-2H3
• InChIKey: OOGSCGUSWQULRH-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.05
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane?

The IUPAC name of 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane (CID 143149918) is 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane.

What is the SMILES notation for 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane?

The canonical SMILES for 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane is CC.CN1CCC(Oc2ccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)cc2Cl)CC1.

What is the InChIKey of 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane?

The InChIKey is OOGSCGUSWQULRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O2.C2H6/c1-32-8-6-16(7-9-32)34-19-5-4-15(11-17(19)25)29-24-28-12-18(26)23(31-24)30-21-14-3-2-13(10-14)20(21)22(27)33;1-2/h2-5,11-14,16,20-21H,6-10H2,1H3,(H2,27,33)(H2,28,29,30,31);1-2H3.

What are the key properties of 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane?

3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane has a molecular weight of 517.05 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[3-chloro-4-(1-methylpiperidin-4-yl)oxyanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide;ethane is sourced from PubChem (CID 143149918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).