N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium

C50H53FN10O8Y-2 — CID 158323260

About N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium

N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium (PubChem CID 158323260) has the molecular formula C50H53FN10O8Y-2 and a molecular weight of 1029.94 g/mol. Its IUPAC name is N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]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-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium
• PubChem CID: 158323260
• Molecular Formula: C50H53FN10O8Y-2
• Molecular Weight: 1029.94 g/mol
• Exact Mass: 1029.31
• IUPAC Name: N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]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)N(C)CCOCCNC([CH2-])=O)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.[Y]
• InChI: InChI=1S/C35H39FN9O4.C14H12NO3.CH2O.Y/c1-23(43(4)16-18-48-17-14-39-24(2)46)19-30(38-3)35(47)44-15-8-9-25(44)21-45-34-31(33(37)40-22-41-34)32(42-45)28-13-12-27(20-29(28)36)49-26-10-6-5-7-11-26;16-10-5-6-12(13(17)7-10)15-8-9-3-1-2-4-11(9)14(15)18;1-2;/h5-7,10-13,19-20,22-23,25H,2,8-9,14-18,21H2,1,4H3,(H,39,46)(H2,37,40,41);1-2,4,12H,5-8H2;1H2;/q2*-1;;/b30-19-;;;/t23?,25-;;;/m0.../s1
• InChIKey: CISZNYAPLSVCMQ-QVOKTBBHSA-N
• XLogP: 5.03
• TPSA: 216.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.94
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]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-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium (CID 158323260) is N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]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-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]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-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]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)N(C)CCOCCNC([CH2-])=O)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.[Y].

What is the InChIKey of N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium?

The InChIKey is CISZNYAPLSVCMQ-QVOKTBBHSA-N. The full InChI is InChI=1S/C35H39FN9O4.C14H12NO3.CH2O.Y/c1-23(43(4)16-18-48-17-14-39-24(2)46)19-30(38-3)35(47)44-15-8-9-25(44)21-45-34-31(33(37)40-22-41-34)32(42-45)28-13-12-27(20-29(28)36)49-26-10-6-5-7-11-26;16-10-5-6-12(13(17)7-10)15-8-9-3-1-2-4-11(9)14(15)18;1-2;/h5-7,10-13,19-20,22-23,25H,2,8-9,14-18,21H2,1,4H3,(H,39,46)(H2,37,40,41);1-2,4,12H,5-8H2;1H2;/q2*-1;;/b30-19-;;;/t23?,25-;;;/m0.../s1.

What are the key properties of N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium?

N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium has a molecular weight of 1029.94 g/mol, XLogP of 5.03, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[(Z)-5-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-isocyano-5-oxopent-3-en-2-yl]-methylamino]ethoxy]ethyl]acetamide;formaldehyde;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium is sourced from PubChem (CID 158323260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).