2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile

C35H35FN10O2 — CID 90002846

About 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile

2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile (PubChem CID 90002846) has the molecular formula C35H35FN10O2 and a molecular weight of 646.73 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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile
• PubChem CID: 90002846
• Molecular Formula: C35H35FN10O2
• Molecular Weight: 646.73 g/mol
• Exact Mass: 646.29
• IUPAC Name: 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile
• SMILES: CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCn2ccnc2C1
• InChI: InChI=1S/C35H35FN10O2/c1-35(2,45-16-15-43-14-12-39-29(43)21-45)18-23(19-37)34(47)44-13-6-7-24(20-44)46-33-30(32(38)40-22-41-33)31(42-46)27-11-10-26(17-28(27)36)48-25-8-4-3-5-9-25/h3-5,8-12,14,17-18,22,24H,6-7,13,15-16,20-21H2,1-2H3,(H2,38,40,41)/t24-/m0/s1
• InChIKey: UOQXGGUYVNGNOP-DEOSSOPVSA-N
• XLogP: 5.11
• TPSA: 144.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.73
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile (CID 90002846) is 2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCn2ccnc2C1.

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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile?

The InChIKey is UOQXGGUYVNGNOP-DEOSSOPVSA-N. The full InChI is InChI=1S/C35H35FN10O2/c1-35(2,45-16-15-43-14-12-39-29(43)21-45)18-23(19-37)34(47)44-13-6-7-24(20-44)46-33-30(32(38)40-22-41-33)31(42-46)27-11-10-26(17-28(27)36)48-25-8-4-3-5-9-25/h3-5,8-12,14,17-18,22,24H,6-7,13,15-16,20-21H2,1-2H3,(H2,38,40,41)/t24-/m0/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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile?

2-[(3S)-3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile has a molecular weight of 646.73 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 11 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-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 90002846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).