(E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C29H30F2N8O2 — CID 144566236

About (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

(E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 144566236) has the molecular formula C29H30F2N8O2 and a molecular weight of 560.61 g/mol. Its IUPAC name is (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 144566236
• Molecular Formula: C29H30F2N8O2
• Molecular Weight: 560.61 g/mol
• Exact Mass: 560.25
• IUPAC Name: (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)(N)/C=C(\C#N)C(=O)N1CCCC1.Cn1nc(-c2ccc(Oc3cccc(F)c3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C18H13F2N5O.C11H17N3O/c1-25-18-15(17(21)22-9-23-18)16(24-25)13-6-5-12(8-14(13)20)26-11-4-2-3-10(19)7-11;1-11(2,13)7-9(8-12)10(15)14-5-3-4-6-14/h2-9H,1H3,(H2,21,22,23);7H,3-6,13H2,1-2H3/b;9-7+
• InChIKey: DZQPBWWRAJSJPH-FXDYKFNQSA-N
• XLogP: 4.48
• TPSA: 148.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.61
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 144566236) is (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is CC(C)(N)/C=C(\C#N)C(=O)N1CCCC1.Cn1nc(-c2ccc(Oc3cccc(F)c3)cc2F)c2c(N)ncnc21.

What is the InChIKey of (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is DZQPBWWRAJSJPH-FXDYKFNQSA-N. The full InChI is InChI=1S/C18H13F2N5O.C11H17N3O/c1-25-18-15(17(21)22-9-23-18)16(24-25)13-6-5-12(8-14(13)20)26-11-4-2-3-10(19)7-11;1-11(2,13)7-9(8-12)10(15)14-5-3-4-6-14/h2-9H,1H3,(H2,21,22,23);7H,3-6,13H2,1-2H3/b;9-7+.

What are the key properties of (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?

(E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 560.61 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-amino-4-methyl-2-(pyrrolidine-1-carbonyl)pent-2-enenitrile;3-[2-fluoro-4-(3-fluorophenoxy)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 144566236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).