1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one

C37H42FN9O2 — CID 158027528

About 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one

1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one (PubChem CID 158027528) has the molecular formula C37H42FN9O2 and a molecular weight of 663.80 g/mol. Its IUPAC name is 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one
• PubChem CID: 158027528
• Molecular Formula: C37H42FN9O2
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.34
• IUPAC Name: 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one
• SMILES: [C-]#[N+]C(=CC(C)(C)N1CCN(C2CCC2)CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C37H42FN9O2/c1-37(2,46-19-17-44(18-20-46)25-9-7-10-25)22-31(40-3)36(48)45-16-8-11-26(23-45)47-35-32(34(39)41-24-42-35)33(43-47)29-15-14-28(21-30(29)38)49-27-12-5-4-6-13-27/h4-6,12-15,21-22,24-26H,7-11,16-20,23H2,1-2H3,(H2,39,41,42)
• InChIKey: OEDWGNXJVZKELQ-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 110.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one (CID 158027528) is 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one is [C-]#[N+]C(=CC(C)(C)N1CCN(C2CCC2)CC1)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one?

The InChIKey is OEDWGNXJVZKELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42FN9O2/c1-37(2,46-19-17-44(18-20-46)25-9-7-10-25)22-31(40-3)36(48)45-16-8-11-26(23-45)47-35-32(34(39)41-24-42-35)33(43-47)29-15-14-28(21-30(29)38)49-27-12-5-4-6-13-27/h4-6,12-15,21-22,24-26H,7-11,16-20,23H2,1-2H3,(H2,39,41,42).

What are the key properties of 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one?

1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one has a molecular weight of 663.80 g/mol, XLogP of 5.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-4-(4-cyclobutylpiperazin-1-yl)-2-isocyano-4-methylpent-2-en-1-one is sourced from PubChem (CID 158027528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).