2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

C35H39FN10O3 — CID 175242805

About 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile

2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (PubChem CID 175242805) has the molecular formula C35H39FN10O3 and a molecular weight of 666.76 g/mol. Its IUPAC name is 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
• PubChem CID: 175242805
• Molecular Formula: C35H39FN10O3
• Molecular Weight: 666.76 g/mol
• Exact Mass: 666.32
• IUPAC Name: 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1
• InChI: InChI=1S/C35H39FN10O3/c1-35(2,45-15-13-43(14-16-45)25-20-48-21-25)17-23(18-37)34(47)44-12-6-7-24(19-44)46-33-29(32(38)39-22-40-33)30(42-46)27-10-11-28(41-31(27)36)49-26-8-4-3-5-9-26/h3-5,8-11,17,22,24-25H,6-7,12-16,19-21H2,1-2H3,(H2,38,39,40)/t24-/m1/s1
• InChIKey: ZVLNNEBIGGIKEE-XMMPIXPASA-N
• XLogP: 3.81
• TPSA: 151.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.76
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?

The IUPAC name of 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile (CID 175242805) is 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile.

What is the SMILES notation for 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?

The canonical SMILES for 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)nc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1.

What is the InChIKey of 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?

The InChIKey is ZVLNNEBIGGIKEE-XMMPIXPASA-N. The full InChI is InChI=1S/C35H39FN10O3/c1-35(2,45-15-13-43(14-16-45)25-20-48-21-25)17-23(18-37)34(47)44-12-6-7-24(19-44)46-33-29(32(38)39-22-40-33)30(42-46)27-10-11-28(41-31(27)36)49-26-8-4-3-5-9-26/h3-5,8-11,17,22,24-25H,6-7,12-16,19-21H2,1-2H3,(H2,38,39,40)/t24-/m1/s1.

What are the key properties of 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile?

2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile has a molecular weight of 666.76 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-[4-amino-3-(2-fluoro-6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-[4-(oxetan-3-yl)piperazin-1-yl]pent-2-enenitrile is sourced from PubChem (CID 175242805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).