2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile

C36H42FN9O2 — CID 90002814

About 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile

2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile (PubChem CID 90002814) has the molecular formula C36H42FN9O2 and a molecular weight of 651.79 g/mol. Its IUPAC name is 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile
• PubChem CID: 90002814
• Molecular Formula: C36H42FN9O2
• Molecular Weight: 651.79 g/mol
• Exact Mass: 651.34
• IUPAC Name: 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile
• SMILES: C[C@@H]1CN(C(C)(C)C=C(C#N)C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)[C@@H](C)CN1C
• InChI: InChI=1S/C36H42FN9O2/c1-23-20-45(24(2)19-43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/t23-,24+,26+/m1/s1
• InChIKey: UICSJEUOZPPJED-USZFVNFHSA-N
• XLogP: 5.42
• TPSA: 129.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.79
LogP ≤ 5	5.42
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 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile?

The IUPAC name of 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile (CID 90002814) is 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile.

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

The canonical SMILES for 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile is C[C@@H]1CN(C(C)(C)C=C(C#N)C(=O)N2CCC[C@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)[C@@H](C)CN1C.

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

The InChIKey is UICSJEUOZPPJED-USZFVNFHSA-N. The full InChI is InChI=1S/C36H42FN9O2/c1-23-20-45(24(2)19-43(23)5)36(3,4)17-25(18-38)35(47)44-15-9-10-26(21-44)46-34-31(33(39)40-22-41-34)32(42-46)29-14-13-28(16-30(29)37)48-27-11-7-6-8-12-27/h6-8,11-14,16-17,22-24,26H,9-10,15,19-21H2,1-5H3,(H2,39,40,41)/t23-,24+,26+/m1/s1.

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

2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile has a molecular weight of 651.79 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[(2S,5R)-2,4,5-trimethylpiperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 90002814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).