3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C26H31FN6O — CID 59381814

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

3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 59381814) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 59381814
• Molecular Formula: C26H31FN6O
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.25
• IUPAC Name: 3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CC2CC1CC2C
• InChI: InChI=1S/C26H31FN6O/c1-13-8-19-10-17(13)12-33(19)21-6-5-18(7-14(21)2)30-26-29-11-20(27)25(32-26)31-23-16-4-3-15(9-16)22(23)24(28)34/h3-7,11,13,15-17,19,22-23H,8-10,12H2,1-2H3,(H2,28,34)(H2,29,30,31,32)
• InChIKey: REHAHIPAASPRIC-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 96.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	3.99
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-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 59381814) is 3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-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-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CC2CC1CC2C.

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

The InChIKey is REHAHIPAASPRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-13-8-19-10-17(13)12-33(19)21-6-5-18(7-14(21)2)30-26-29-11-20(27)25(32-26)31-23-16-4-3-15(9-16)22(23)24(28)34/h3-7,11,13,15-17,19,22-23H,8-10,12H2,1-2H3,(H2,28,34)(H2,29,30,31,32).

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

3-[[5-fluoro-2-[3-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 3.99, 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-methyl-4-(5-methyl-2-azabicyclo[2.2.1]heptan-2-yl)anilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 59381814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).