2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile

C26H22FN7O2 — CID 126604362

About 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile

2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile (PubChem CID 126604362) has the molecular formula C26H22FN7O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile
• PubChem CID: 126604362
• Molecular Formula: C26H22FN7O2
• Molecular Weight: 483.51 g/mol
• Exact Mass: 483.18
• IUPAC Name: 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile
• SMILES: C=C(C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3F)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C26H22FN7O2/c1-16(13-28)26(35)33-12-4-5-18(33)14-34-25-22(24(29)30-15-31-25)23(32-34)17-8-10-19(11-9-17)36-21-7-3-2-6-20(21)27/h2-3,6-11,15,18H,1,4-5,12,14H2,(H2,29,30,31)/t18-/m1/s1
• InChIKey: HVGHMCRIVPXMAE-GOSISDBHSA-N
• XLogP: 4.08
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.51
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
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 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile?

The IUPAC name of 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile (CID 126604362) is 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile.

What is the SMILES notation for 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile?

The canonical SMILES for 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile is C=C(C#N)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3F)cc2)c2c(N)ncnc21.

What is the InChIKey of 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile?

The InChIKey is HVGHMCRIVPXMAE-GOSISDBHSA-N. The full InChI is InChI=1S/C26H22FN7O2/c1-16(13-28)26(35)33-12-4-5-18(33)14-34-25-22(24(29)30-15-31-25)23(32-34)17-8-10-19(11-9-17)36-21-7-3-2-6-20(21)27/h2-3,6-11,15,18H,1,4-5,12,14H2,(H2,29,30,31)/t18-/m1/s1.

What are the key properties of 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile?

2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 483.51 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[[4-amino-3-[4-(2-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 126604362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).