N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide

C38H45FN10O3 — CID 157290516

About N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide

N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide (PubChem CID 157290516) has the molecular formula C38H45FN10O3 and a molecular weight of 708.84 g/mol. Its IUPAC name is N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide
• PubChem CID: 157290516
• Molecular Formula: C38H45FN10O3
• Molecular Weight: 708.84 g/mol
• Exact Mass: 708.37
• IUPAC Name: N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide
• SMILES: [C-]#[N+]/C(=C\C(C)(C)CN1CCN(CCNC(C)=O)CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21
• InChI: InChI=1S/C38H45FN10O3/c1-26(50)42-14-16-46-17-19-47(20-18-46)24-38(2,3)22-32(41-4)37(51)48-15-8-9-27(48)23-49-36-33(35(40)43-25-44-36)34(45-49)30-13-12-29(21-31(30)39)52-28-10-6-5-7-11-28/h5-7,10-13,21-22,25,27H,8-9,14-20,23-24H2,1-3H3,(H,42,50)(H2,40,43,44)/b32-22-/t27-/m0/s1
• InChIKey: HTGNQADFGDXELT-BFWSTZJASA-N
• XLogP: 4.58
• TPSA: 139.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	708.84
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide?

The IUPAC name of N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide (CID 157290516) is N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide.

What is the SMILES notation for N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide?

The canonical SMILES for N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide is [C-]#[N+]/C(=C\C(C)(C)CN1CCN(CCNC(C)=O)CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.

What is the InChIKey of N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide?

The InChIKey is HTGNQADFGDXELT-BFWSTZJASA-N. The full InChI is InChI=1S/C38H45FN10O3/c1-26(50)42-14-16-46-17-19-47(20-18-46)24-38(2,3)22-32(41-4)37(51)48-15-8-9-27(48)23-49-36-33(35(40)43-25-44-36)34(45-49)30-13-12-29(21-31(30)39)52-28-10-6-5-7-11-28/h5-7,10-13,21-22,25,27H,8-9,14-20,23-24H2,1-3H3,(H,42,50)(H2,40,43,44)/b32-22-/t27-/m0/s1.

What are the key properties of N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide?

N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide has a molecular weight of 708.84 g/mol, XLogP of 4.58, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-2,2-dimethyl-5-oxopent-3-enyl]piperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 157290516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).