2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile

C31H31FN8O2 — CID 140635853

About 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile

2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile (PubChem CID 140635853) has the molecular formula C31H31FN8O2 and a molecular weight of 566.64 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile
• PubChem CID: 140635853
• Molecular Formula: C31H31FN8O2
• Molecular Weight: 566.64 g/mol
• Exact Mass: 566.26
• IUPAC Name: 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile
• SMILES: N#CC(=CC1CCNCC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C31H31FN8O2/c32-26-16-24(42-23-6-2-1-3-7-23)8-9-25(26)28-27-29(34)36-19-37-30(27)40(38-28)18-22-5-4-14-39(22)31(41)21(17-33)15-20-10-12-35-13-11-20/h1-3,6-9,15-16,19-20,22,35H,4-5,10-14,18H2,(H2,34,36,37)/t22-/m1/s1
• InChIKey: VXMSFRPFOIGCQU-JOCHJYFZSA-N
• XLogP: 4.45
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.64
LogP ≤ 5	4.45
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 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile?

The IUPAC name of 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile (CID 140635853) is 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile.

What is the SMILES notation for 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile?

The canonical SMILES for 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile is N#CC(=CC1CCNCC1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

What is the InChIKey of 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile?

The InChIKey is VXMSFRPFOIGCQU-JOCHJYFZSA-N. The full InChI is InChI=1S/C31H31FN8O2/c32-26-16-24(42-23-6-2-1-3-7-23)8-9-25(26)28-27-29(34)36-19-37-30(27)40(38-28)18-22-5-4-14-39(22)31(41)21(17-33)15-20-10-12-35-13-11-20/h1-3,6-9,15-16,19-20,22,35H,4-5,10-14,18H2,(H2,34,36,37)/t22-/m1/s1.

What are the key properties of 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile?

2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile has a molecular weight of 566.64 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile is sourced from PubChem (CID 140635853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).