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

C29H25F2N7O2 — CID 72714994

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

(E)-2-[(2S)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 72714994) has the molecular formula C29H25F2N7O2 and a molecular weight of 541.56 g/mol. Its IUPAC name is (E)-2-[(2S)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(2S)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• PubChem CID: 72714994
• Molecular Formula: C29H25F2N7O2
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.20
• IUPAC Name: (E)-2-[(2S)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
• SMILES: N#C/C(=C\C1CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3cc(F)cc(F)c3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C29H25F2N7O2/c30-20-11-21(31)13-24(12-20)40-23-7-5-18(6-8-23)26-25-27(33)34-16-35-28(25)38(36-26)15-22-2-1-9-37(22)29(39)19(14-32)10-17-3-4-17/h5-8,10-13,16-17,22H,1-4,9,15H2,(H2,33,34,35)/b19-10+/t22-/m0/s1
• InChIKey: HWXKECVQNNJJPE-DAMVKRJQSA-N
• XLogP: 5.00
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	5.00
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-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?

The IUPAC name of (E)-2-[(2S)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 72714994) is (E)-2-[(2S)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

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

The canonical SMILES for (E)-2-[(2S)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is N#C/C(=C\C1CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3cc(F)cc(F)c3)cc2)c2c(N)ncnc21.

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

The InChIKey is HWXKECVQNNJJPE-DAMVKRJQSA-N. The full InChI is InChI=1S/C29H25F2N7O2/c30-20-11-21(31)13-24(12-20)40-23-7-5-18(6-8-23)26-25-27(33)34-16-35-28(25)38(36-26)15-22-2-1-9-37(22)29(39)19(14-32)10-17-3-4-17/h5-8,10-13,16-17,22H,1-4,9,15H2,(H2,33,34,35)/b19-10+/t22-/m0/s1.

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

(E)-2-[(2S)-2-[[4-amino-3-[4-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 541.56 g/mol, XLogP of 5.00, 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-(3,5-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 72714994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).