N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium

C48H49FN10O6Y-2 — CID 153114389

About N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium

N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium (PubChem CID 153114389) has the molecular formula C48H49FN10O6Y-2 and a molecular weight of 969.89 g/mol. Its IUPAC name is N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium.

Molecular Properties

• Compound Name: N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium
• PubChem CID: 153114389
• Molecular Formula: C48H49FN10O6Y-2
• Molecular Weight: 969.89 g/mol
• Exact Mass: 969.29
• IUPAC Name: N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium
• SMILES: O=C1CCC(N2Cc3[c-]cccc3C2=O)C(=O)C1.[C-]#[N+]/C(=C\CN(C)CCCCNC([CH2-])=O)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.[Y]
• InChI: InChI=1S/C34H37FN9O3.C14H12NO3.Y/c1-23(45)38-16-7-8-17-42(3)19-15-29(37-2)34(46)43-18-9-10-24(43)21-44-33-30(32(36)39-22-40-33)31(41-44)27-14-13-26(20-28(27)35)47-25-11-5-4-6-12-25;16-10-5-6-12(13(17)7-10)15-8-9-3-1-2-4-11(9)14(15)18;/h4-6,11-15,20,22,24H,1,7-10,16-19,21H2,3H3,(H,38,45)(H2,36,39,40);1-2,4,12H,5-8H2;/q2*-1;/b29-15-;;/t24-;;/m0../s1
• InChIKey: IKLZZUQQWDAVFW-LKDJYGMLSA-N
• XLogP: 5.59
• TPSA: 190.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.89
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium?

The IUPAC name of N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium (CID 153114389) is N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium.

What is the SMILES notation for N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium?

The canonical SMILES for N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium is O=C1CCC(N2Cc3[c-]cccc3C2=O)C(=O)C1.[C-]#[N+]/C(=C\CN(C)CCCCNC([CH2-])=O)C(=O)N1CCC[C@H]1Cn1nc(-c2ccc(Oc3ccccc3)cc2F)c2c(N)ncnc21.[Y].

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

The InChIKey is IKLZZUQQWDAVFW-LKDJYGMLSA-N. The full InChI is InChI=1S/C34H37FN9O3.C14H12NO3.Y/c1-23(45)38-16-7-8-17-42(3)19-15-29(37-2)34(46)43-18-9-10-24(43)21-44-33-30(32(36)39-22-40-33)31(41-44)27-14-13-26(20-28(27)35)47-25-11-5-4-6-12-25;16-10-5-6-12(13(17)7-10)15-8-9-3-1-2-4-11(9)14(15)18;/h4-6,11-15,20,22,24H,1,7-10,16-19,21H2,3H3,(H,38,45)(H2,36,39,40);1-2,4,12H,5-8H2;/q2*-1;/b29-15-;;/t24-;;/m0../s1.

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

N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium has a molecular weight of 969.89 g/mol, XLogP of 5.59, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(Z)-4-[(2S)-2-[[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-3-isocyano-4-oxobut-2-enyl]-methylamino]butyl]acetamide;4-(3-oxo-1,7-dihydroisoindol-7-id-2-yl)cyclohexane-1,3-dione;yttrium is sourced from PubChem (CID 153114389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).