1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

C30H29F2N7O2 — CID 161201495

About 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one

1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (PubChem CID 161201495) has the molecular formula C30H29F2N7O2 and a molecular weight of 557.61 g/mol. Its IUPAC name is 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
• PubChem CID: 161201495
• Molecular Formula: C30H29F2N7O2
• Molecular Weight: 557.61 g/mol
• Exact Mass: 557.24
• IUPAC Name: 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one
• SMILES: [C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C30H29F2N7O2/c1-30(2,3)15-24(34-4)29(40)38-12-6-8-19(38)16-39-28-25(27(33)35-17-36-28)26(37-39)22-11-10-21(14-23(22)32)41-20-9-5-7-18(31)13-20/h5,7,9-11,13-15,17,19H,6,8,12,16H2,1-3H3,(H2,33,35,36)/t19-/m1/s1
• InChIKey: UVAORICXGRQHCG-LJQANCHMSA-N
• XLogP: 5.99
• TPSA: 103.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.61
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

The IUPAC name of 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one (CID 161201495) is 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one.

What is the SMILES notation for 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

The canonical SMILES for 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is [C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3)cc2F)c2c(N)ncnc21.

What is the InChIKey of 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

The InChIKey is UVAORICXGRQHCG-LJQANCHMSA-N. The full InChI is InChI=1S/C30H29F2N7O2/c1-30(2,3)15-24(34-4)29(40)38-12-6-8-19(38)16-39-28-25(27(33)35-17-36-28)26(37-39)22-11-10-21(14-23(22)32)41-20-9-5-7-18(31)13-20/h5,7,9-11,13-15,17,19H,6,8,12,16H2,1-3H3,(H2,33,35,36)/t19-/m1/s1.

What are the key properties of 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one?

1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one has a molecular weight of 557.61 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[4-amino-3-[2-fluoro-4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-2-isocyano-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 161201495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).