(E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

C36H40FN9O4 — CID 170639689

About (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

(E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 170639689) has the molecular formula C36H40FN9O4 and a molecular weight of 681.77 g/mol. Its IUPAC name is (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
• PubChem CID: 170639689
• Molecular Formula: C36H40FN9O4
• Molecular Weight: 681.77 g/mol
• Exact Mass: 681.32
• IUPAC Name: (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
• SMILES: CC(C)(/C=C(\C#N)C(=O)N1C[C@H](O)C[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1
• InChI: InChI=1S/C36H40FN9O4/c1-36(2,45-12-10-43(11-13-45)25-20-49-21-25)16-23(17-38)35(48)44-18-24(14-26(47)19-44)46-34-31(33(39)40-22-41-34)32(42-46)29-9-8-28(15-30(29)37)50-27-6-4-3-5-7-27/h3-9,15-16,22,24-26,47H,10-14,18-21H2,1-2H3,(H2,39,40,41)/b23-16+/t24-,26-/m1/s1
• InChIKey: LHWZOAZRKGUIHR-ATFCIRMPSA-N
• XLogP: 3.39
• TPSA: 158.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.77
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?

The IUPAC name of (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (CID 170639689) is (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

What is the SMILES notation for (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?

The canonical SMILES for (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is CC(C)(/C=C(\C#N)C(=O)N1C[C@H](O)C[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1.

What is the InChIKey of (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?

The InChIKey is LHWZOAZRKGUIHR-ATFCIRMPSA-N. The full InChI is InChI=1S/C36H40FN9O4/c1-36(2,45-12-10-43(11-13-45)25-20-49-21-25)16-23(17-38)35(48)44-18-24(14-26(47)19-44)46-34-31(33(39)40-22-41-34)32(42-46)29-9-8-28(15-30(29)37)50-27-6-4-3-5-7-27/h3-9,15-16,22,24-26,47H,10-14,18-21H2,1-2H3,(H2,39,40,41)/b23-16+/t24-,26-/m1/s1.

What are the key properties of (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?

(E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 681.77 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3R,5R)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-hydroxypiperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 170639689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).