3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C24H29FN6O — CID 59381722

About 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 59381722) has the molecular formula C24H29FN6O and a molecular weight of 436.54 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 59381722
• Molecular Formula: C24H29FN6O
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.24
• IUPAC Name: 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: CN1CCC(c2cccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2)CC1
• InChI: InChI=1S/C24H29FN6O/c1-31-9-7-14(8-10-31)15-3-2-4-18(12-15)28-24-27-13-19(25)23(30-24)29-21-17-6-5-16(11-17)20(21)22(26)32/h2-6,12-14,16-17,20-21H,7-11H2,1H3,(H2,26,32)(H2,27,28,29,30)
• InChIKey: NTJLAEBEKKEESF-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 96.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 59381722) is 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is CN1CCC(c2cccc(Nc3ncc(F)c(NC4C5C=CC(C5)C4C(N)=O)n3)c2)CC1.

What is the InChIKey of 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is NTJLAEBEKKEESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN6O/c1-31-9-7-14(8-10-31)15-3-2-4-18(12-15)28-24-27-13-19(25)23(30-24)29-21-17-6-5-16(11-17)20(21)22(26)32/h2-6,12-14,16-17,20-21H,7-11H2,1H3,(H2,26,32)(H2,27,28,29,30).

What are the key properties of 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 3.26, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 59381722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).