(E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

C30H33N7O3 — CID 25096321

About (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

(E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 25096321) has the molecular formula C30H33N7O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
• PubChem CID: 25096321
• Molecular Formula: C30H33N7O3
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.26
• IUPAC Name: (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
• SMILES: Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C[C@@H]1CCCN1C(=O)/C=C/CN1CCOCC1
• InChI: InChI=1S/C30H33N7O3/c31-29-27-28(22-10-12-25(13-11-22)40-24-7-2-1-3-8-24)34-37(30(27)33-21-32-29)20-23-6-4-15-36(23)26(38)9-5-14-35-16-18-39-19-17-35/h1-3,5,7-13,21,23H,4,6,14-20H2,(H2,31,32,33)/b9-5+/t23-/m0/s1
• InChIKey: CZCUSNQZHNYXNJ-LKYAVPRHSA-N
• XLogP: 3.75
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?

The IUPAC name of (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 25096321) is (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?

The canonical SMILES for (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C[C@@H]1CCCN1C(=O)/C=C/CN1CCOCC1.

What is the InChIKey of (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?

The InChIKey is CZCUSNQZHNYXNJ-LKYAVPRHSA-N. The full InChI is InChI=1S/C30H33N7O3/c31-29-27-28(22-10-12-25(13-11-22)40-24-7-2-1-3-8-24)34-37(30(27)33-21-32-29)20-23-6-4-15-36(23)26(38)9-5-14-35-16-18-39-19-17-35/h1-3,5,7-13,21,23H,4,6,14-20H2,(H2,31,32,33)/b9-5+/t23-/m0/s1.

What are the key properties of (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?

(E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 539.64 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S)-2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 25096321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).