3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H31FN6O2 — CID 59381861

About 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 59381861) has the molecular formula C25H31FN6O2 and a molecular weight of 466.56 g/mol. Its IUPAC name is 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 59381861
• Molecular Formula: C25H31FN6O2
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.25
• IUPAC Name: 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CC(C)OC(C)C1
• InChI: InChI=1S/C25H31FN6O2/c1-13-8-18(6-7-20(13)32-11-14(2)34-15(3)12-32)29-25-28-10-19(26)24(31-25)30-22-17-5-4-16(9-17)21(22)23(27)33/h4-8,10,14-17,21-22H,9,11-12H2,1-3H3,(H2,27,33)(H2,28,29,30,31)
• InChIKey: CIJLPORMNCEQQO-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 105.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 59381861) is 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CC(C)OC(C)C1.

What is the InChIKey of 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is CIJLPORMNCEQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN6O2/c1-13-8-18(6-7-20(13)32-11-14(2)34-15(3)12-32)29-25-28-10-19(26)24(31-25)30-22-17-5-4-16(9-17)21(22)23(27)33/h4-8,10,14-17,21-22H,9,11-12H2,1-3H3,(H2,27,33)(H2,28,29,30,31).

What are the key properties of 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.37, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-(2,6-dimethylmorpholin-4-yl)-3-methylanilino]-5-fluoropyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 59381861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).