(E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile

C35H41FN8O3 — CID 163579249

About (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile

(E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile (PubChem CID 163579249) has the molecular formula C35H41FN8O3 and a molecular weight of 640.76 g/mol. Its IUPAC name is (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile
• PubChem CID: 163579249
• Molecular Formula: C35H41FN8O3
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.33
• IUPAC Name: (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile
• SMILES: CC1C=C(Oc2ccc(-c3nn(C[C@@H]4CCCN4C(=O)/C(C#N)=C/CC(C)(C)N(C)C4COC4)c4ncnc(N)c34)c(F)c2)C=CC1
• InChI: InChI=1S/C35H41FN8O3/c1-22-7-5-9-26(15-22)47-27-10-11-28(29(36)16-27)31-30-32(38)39-21-40-33(30)44(41-31)18-24-8-6-14-43(24)34(45)23(17-37)12-13-35(2,3)42(4)25-19-46-20-25/h5,9-12,15-16,21-22,24-25H,6-8,13-14,18-20H2,1-4H3,(H2,38,39,40)/b23-12+/t22?,24-/m0/s1
• InChIKey: GGDDVAQVIBCWLB-QMFDUGFISA-N
• XLogP: 5.01
• TPSA: 135.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile?

The IUPAC name of (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile (CID 163579249) is (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile.

What is the SMILES notation for (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile?

The canonical SMILES for (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile is CC1C=C(Oc2ccc(-c3nn(C[C@@H]4CCCN4C(=O)/C(C#N)=C/CC(C)(C)N(C)C4COC4)c4ncnc(N)c34)c(F)c2)C=CC1.

What is the InChIKey of (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile?

The InChIKey is GGDDVAQVIBCWLB-QMFDUGFISA-N. The full InChI is InChI=1S/C35H41FN8O3/c1-22-7-5-9-26(15-22)47-27-10-11-28(29(36)16-27)31-30-32(38)39-21-40-33(30)44(41-31)18-24-8-6-14-43(24)34(45)23(17-37)12-13-35(2,3)42(4)25-19-46-20-25/h5,9-12,15-16,21-22,24-25H,6-8,13-14,18-20H2,1-4H3,(H2,38,39,40)/b23-12+/t22?,24-/m0/s1.

What are the key properties of (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile?

(E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile has a molecular weight of 640.76 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(2S)-2-[[4-amino-3-[2-fluoro-4-(3-methylcyclohexa-1,5-dien-1-yl)oxyphenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carbonyl]-5-methyl-5-[methyl(oxetan-3-yl)amino]hex-2-enenitrile is sourced from PubChem (CID 163579249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).