(E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile

C35H41N9O2 — CID 134590530

About (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile

(E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile (PubChem CID 134590530) has the molecular formula C35H41N9O2 and a molecular weight of 619.77 g/mol. Its IUPAC name is (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile
• PubChem CID: 134590530
• Molecular Formula: C35H41N9O2
• Molecular Weight: 619.77 g/mol
• Exact Mass: 619.34
• IUPAC Name: (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile
• SMILES: CN1CCN(C(C)(C)CC/C=C(\C#N)C(=O)N2CCC2Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
• InChI: InChI=1S/C35H41N9O2/c1-35(2,42-20-18-41(3)19-21-42)16-7-8-26(22-36)34(45)43-17-15-27(43)23-44-33-30(32(37)38-24-39-33)31(40-44)25-11-13-29(14-12-25)46-28-9-5-4-6-10-28/h4-6,8-14,24,27H,7,15-21,23H2,1-3H3,(H2,37,38,39)/b26-8+
• InChIKey: RCBVTIRFPPLNHO-MWRNPHMMSA-N
• XLogP: 4.72
• TPSA: 129.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.77
LogP ≤ 5	4.72
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-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile?

The IUPAC name of (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile (CID 134590530) is (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile.

What is the SMILES notation for (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile?

The canonical SMILES for (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile is CN1CCN(C(C)(C)CC/C=C(\C#N)C(=O)N2CCC2Cn2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1.

What is the InChIKey of (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile?

The InChIKey is RCBVTIRFPPLNHO-MWRNPHMMSA-N. The full InChI is InChI=1S/C35H41N9O2/c1-35(2,42-20-18-41(3)19-21-42)16-7-8-26(22-36)34(45)43-17-15-27(43)23-44-33-30(32(37)38-24-39-33)31(40-44)25-11-13-29(14-12-25)46-28-9-5-4-6-10-28/h4-6,8-14,24,27H,7,15-21,23H2,1-3H3,(H2,37,38,39)/b26-8+.

What are the key properties of (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile?

(E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile has a molecular weight of 619.77 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[2-[[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidine-1-carbonyl]-6-methyl-6-(4-methylpiperazin-1-yl)hept-2-enenitrile is sourced from PubChem (CID 134590530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).