(Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile

C32H33FN8O3 — CID 90003658

About (Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile

(Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile (PubChem CID 90003658) has the molecular formula C32H33FN8O3 and a molecular weight of 596.67 g/mol. Its IUPAC name is (Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile
• PubChem CID: 90003658
• Molecular Formula: C32H33FN8O3
• Molecular Weight: 596.67 g/mol
• Exact Mass: 596.27
• IUPAC Name: (Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile
• SMILES: CC(C)(/C=C(/C#N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)NC1COC1
• InChI: InChI=1S/C32H33FN8O3/c1-32(2,38-21-17-43-18-21)14-20(15-34)31(42)40-12-6-7-22(16-40)41-30-27(29(35)36-19-37-30)28(39-41)25-11-10-24(13-26(25)33)44-23-8-4-3-5-9-23/h3-5,8-11,13-14,19,21-22,38H,6-7,12,16-18H2,1-2H3,(H2,35,36,37)/b20-14-
• InChIKey: VUTVENMKYADLMM-ZHZULCJRSA-N
• XLogP: 4.39
• TPSA: 144.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
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 (Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile?

The IUPAC name of (Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile (CID 90003658) is (Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile.

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

The canonical SMILES for (Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile is CC(C)(/C=C(/C#N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)NC1COC1.

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

The InChIKey is VUTVENMKYADLMM-ZHZULCJRSA-N. The full InChI is InChI=1S/C32H33FN8O3/c1-32(2,38-21-17-43-18-21)14-20(15-34)31(42)40-12-6-7-22(16-40)41-30-27(29(35)36-19-37-30)28(39-41)25-11-10-24(13-26(25)33)44-23-8-4-3-5-9-23/h3-5,8-11,13-14,19,21-22,38H,6-7,12,16-18H2,1-2H3,(H2,35,36,37)/b20-14-.

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

(Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile has a molecular weight of 596.67 g/mol, XLogP of 4.39, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(oxetan-3-ylamino)pent-2-enenitrile is sourced from PubChem (CID 90003658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).