1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one

C36H40FN9O3 — CID 158027527

About 1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one

1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one (PubChem CID 158027527) has the molecular formula C36H40FN9O3 and a molecular weight of 665.77 g/mol. Its IUPAC name is 1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one
• PubChem CID: 158027527
• Molecular Formula: C36H40FN9O3
• Molecular Weight: 665.77 g/mol
• Exact Mass: 665.32
• IUPAC Name: 1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one
• SMILES: [C-]#[N+]C(=CC(C)(C)N1CCN(C2COC2)CC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C36H40FN9O3/c1-36(2,45-16-14-43(15-17-45)25-21-48-22-25)19-30(39-3)35(47)44-13-7-8-24(20-44)46-34-31(33(38)40-23-41-34)32(42-46)28-12-11-27(18-29(28)37)49-26-9-5-4-6-10-26/h4-6,9-12,18-19,23-25H,7-8,13-17,20-22H2,1-2H3,(H2,38,40,41)/t24-/m0/s1
• InChIKey: UFFRYFQEUXRHAK-DEOSSOPVSA-N
• XLogP: 4.77
• TPSA: 119.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.77
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one?

The IUPAC name of 1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one (CID 158027527) is 1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one.

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

The canonical SMILES for 1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one is [C-]#[N+]C(=CC(C)(C)N1CCN(C2COC2)CC1)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one?

The InChIKey is UFFRYFQEUXRHAK-DEOSSOPVSA-N. The full InChI is InChI=1S/C36H40FN9O3/c1-36(2,45-16-14-43(15-17-45)25-21-48-22-25)19-30(39-3)35(47)44-13-7-8-24(20-44)46-34-31(33(38)40-23-41-34)32(42-46)28-12-11-27(18-29(28)37)49-26-9-5-4-6-10-26/h4-6,9-12,18-19,23-25H,7-8,13-17,20-22H2,1-2H3,(H2,38,40,41)/t24-/m0/s1.

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

1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one has a molecular weight of 665.77 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-isocyano-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 158027527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).