(E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

C29H27F2N7O2 — CID 72714429

About (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

(E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 72714429) has the molecular formula C29H27F2N7O2 and a molecular weight of 543.58 g/mol. Its IUPAC name is (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
• PubChem CID: 72714429
• Molecular Formula: C29H27F2N7O2
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.22
• IUPAC Name: (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
• SMILES: CC(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3cc(F)ccc3F)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C29H27F2N7O2/c1-17(2)12-19(14-32)29(39)37-11-3-4-21(37)15-38-28-25(27(33)34-16-35-28)26(36-38)18-5-8-22(9-6-18)40-24-13-20(30)7-10-23(24)31/h5-10,12-13,16-17,21H,3-4,11,15H2,1-2H3,(H2,33,34,35)/b19-12+/t21-/m0/s1
• InChIKey: GZOPCCOHXKUGIP-SRKIZSPNSA-N
• XLogP: 5.24
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	5.24
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 (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The IUPAC name of (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 72714429) is (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

What is the SMILES notation for (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The canonical SMILES for (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is CC(C)/C=C(\C#N)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3cc(F)ccc3F)cc2)c2c(N)ncnc21.

What is the InChIKey of (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The InChIKey is GZOPCCOHXKUGIP-SRKIZSPNSA-N. The full InChI is InChI=1S/C29H27F2N7O2/c1-17(2)12-19(14-32)29(39)37-11-3-4-21(37)15-38-28-25(27(33)34-16-35-28)26(36-38)18-5-8-22(9-6-18)40-24-13-20(30)7-10-23(24)31/h5-10,12-13,16-17,21H,3-4,11,15H2,1-2H3,(H2,33,34,35)/b19-12+/t21-/m0/s1.

What are the key properties of (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

(E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 543.58 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2S)-2-[[4-amino-3-[4-(2,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 72714429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).