[(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide

C30H30FN9O2 — CID 163603341

About [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide

[(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide (PubChem CID 163603341) has the molecular formula C30H30FN9O2 and a molecular weight of 567.63 g/mol. Its IUPAC name is [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide.

Molecular Properties

• Compound Name: [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide
• PubChem CID: 163603341
• Molecular Formula: C30H30FN9O2
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.25
• IUPAC Name: [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide
• SMILES: N#CN/C(=C\[C@@H]1CCCN1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C30H30FN9O2/c31-24-15-22(42-21-8-2-1-3-9-21)10-11-23(24)27-26-28(33)36-18-37-29(26)40(38-27)16-20-7-5-13-39(20)30(41)25(35-17-32)14-19-6-4-12-34-19/h1-3,8-11,14-15,18-20,34-35H,4-7,12-13,16H2,(H2,33,36,37)/b25-14-/t19-,20+/m0/s1
• InChIKey: GZPPHIWVNCGZNU-DCYFIGPQSA-N
• XLogP: 3.70
• TPSA: 147.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide?

The IUPAC name of [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide (CID 163603341) is [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide.

What is the SMILES notation for [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide?

The canonical SMILES for [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide is N#CN/C(=C\[C@@H]1CCCN1)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

What is the InChIKey of [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide?

The InChIKey is GZPPHIWVNCGZNU-DCYFIGPQSA-N. The full InChI is InChI=1S/C30H30FN9O2/c31-24-15-22(42-21-8-2-1-3-9-21)10-11-23(24)27-26-28(33)36-18-37-29(26)40(38-27)16-20-7-5-13-39(20)30(41)25(35-17-32)14-19-6-4-12-34-19/h1-3,8-11,14-15,18-20,34-35H,4-7,12-13,16H2,(H2,33,36,37)/b25-14-/t19-,20+/m0/s1.

What are the key properties of [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide?

[(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide has a molecular weight of 567.63 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-3-[(2R)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-oxo-1-[(2S)-pyrrolidin-2-yl]prop-1-en-2-yl]cyanamide is sourced from PubChem (CID 163603341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).