N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium

C54H60FN11O8Y-2 — CID 158041411

About N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium

N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium (PubChem CID 158041411) has the molecular formula C54H60FN11O8Y-2 and a molecular weight of 1099.05 g/mol. Its IUPAC name is N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium.

Molecular Properties

• Compound Name: N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium
• PubChem CID: 158041411
• Molecular Formula: C54H60FN11O8Y-2
• Molecular Weight: 1099.05 g/mol
• Exact Mass: 1098.37
• IUPAC Name: N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium
• SMILES: C=O.O=C1CCC(N2Cc3[c-]cccc3C2=O)C(=O)C1.[C-]#[N+]/C(=C\C(C)(C)N1CCN(CCOCCNC([CH2-])=O)CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.[Y]
• InChI: InChI=1S/C39H46FN10O4.C14H12NO3.CH2O.Y/c1-27(51)43-14-21-53-22-20-47-16-18-48(19-17-47)39(2,3)24-33(42-4)38(52)49-15-8-9-28(49)25-50-37-34(36(41)44-26-45-37)35(46-50)31-13-12-30(23-32(31)40)54-29-10-6-5-7-11-29;16-10-5-6-12(13(17)7-10)15-8-9-3-1-2-4-11(9)14(15)18;1-2;/h5-7,10-13,23-24,26,28H,1,8-9,14-22,25H2,2-3H3,(H,43,51)(H2,41,44,45);1-2,4,12H,5-8H2;1H2;/q2*-1;;/b33-24-;;;/t28-;;;/m0.../s1
• InChIKey: VRBGRCJNIWHUMW-RYUBKRCOSA-N
• XLogP: 5.11
• TPSA: 219.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.05
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium?

The IUPAC name of N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium (CID 158041411) is N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium.

What is the SMILES notation for N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium?

The canonical SMILES for N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium is C=O.O=C1CCC(N2Cc3[c-]cccc3C2=O)C(=O)C1.[C-]#[N+]/C(=C\C(C)(C)N1CCN(CCOCCNC([CH2-])=O)CC1)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.[Y].

What is the InChIKey of N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium?

The InChIKey is VRBGRCJNIWHUMW-RYUBKRCOSA-N. The full InChI is InChI=1S/C39H46FN10O4.C14H12NO3.CH2O.Y/c1-27(51)43-14-21-53-22-20-47-16-18-48(19-17-47)39(2,3)24-33(42-4)38(52)49-15-8-9-28(49)25-50-37-34(36(41)44-26-45-37)35(46-50)31-13-12-30(23-32(31)40)54-29-10-6-5-7-11-29;16-10-5-6-12(13(17)7-10)15-8-9-3-1-2-4-11(9)14(15)18;1-2;/h5-7,10-13,23-24,26,28H,1,8-9,14-22,25H2,2-3H3,(H,43,51)(H2,41,44,45);1-2,4,12H,5-8H2;1H2;/q2*-1;;/b33-24-;;;/t28-;;;/m0.../s1.

What are the key properties of N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium?

N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium has a molecular weight of 1099.05 g/mol, XLogP of 5.11, 15 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[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-methyl-5-oxopent-3-en-2-yl]piperazin-1-yl]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium is sourced from PubChem (CID 158041411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).