N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide

C28H28FN7O2 — CID 140681184

About N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide

N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide (PubChem CID 140681184) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide
• PubChem CID: 140681184
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide
• SMILES: C[C@H](Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC(=O)C(C#N)=CC(C)(C)C
• InChI: InChI=1S/C28H28FN7O2/c1-17(34-27(37)18(14-30)13-28(2,3)4)15-36-26-23(25(31)32-16-33-26)24(35-36)21-11-10-20(12-22(21)29)38-19-8-6-5-7-9-19/h5-13,16-17H,15H2,1-4H3,(H,34,37)(H2,31,32,33)/t17-/m1/s1
• InChIKey: FRMUZCKAJXQYQC-QGZVFWFLSA-N
• XLogP: 5.01
• TPSA: 131.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide?

The IUPAC name of N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide (CID 140681184) is N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide.

What is the SMILES notation for N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide?

The canonical SMILES for N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide is C[C@H](Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21)NC(=O)C(C#N)=CC(C)(C)C.

What is the InChIKey of N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide?

The InChIKey is FRMUZCKAJXQYQC-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-17(34-27(37)18(14-30)13-28(2,3)4)15-36-26-23(25(31)32-16-33-26)24(35-36)21-11-10-20(12-22(21)29)38-19-8-6-5-7-9-19/h5-13,16-17H,15H2,1-4H3,(H,34,37)(H2,31,32,33)/t17-/m1/s1.

What are the key properties of N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide?

N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide has a molecular weight of 513.58 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]propan-2-yl]-2-cyano-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 140681184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).