2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile

C32H33F3N8O2 — CID 90001845

About 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile

2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile (PubChem CID 90001845) has the molecular formula C32H33F3N8O2 and a molecular weight of 618.66 g/mol. Its IUPAC name is 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile
• PubChem CID: 90001845
• Molecular Formula: C32H33F3N8O2
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.27
• IUPAC Name: 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile
• SMILES: CC(C)NC(C)(C)C=C(C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C32H33F3N8O2/c1-18(2)40-32(3,4)14-19(15-36)31(44)42-12-6-7-20(16-42)43-30-26(29(37)38-17-39-30)28(41-43)22-11-10-21(13-24(22)34)45-25-9-5-8-23(33)27(25)35/h5,8-11,13-14,17-18,20,40H,6-7,12,16H2,1-4H3,(H2,37,38,39)/t20-/m0/s1
• InChIKey: GUWMWABHJKWLKX-FQEVSTJZSA-N
• XLogP: 5.68
• TPSA: 134.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile?

The IUPAC name of 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile (CID 90001845) is 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile.

What is the SMILES notation for 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile?

The canonical SMILES for 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile is CC(C)NC(C)(C)C=C(C#N)C(=O)N1CCC[C@H](n2nc(-c3ccc(Oc4cccc(F)c4F)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile?

The InChIKey is GUWMWABHJKWLKX-FQEVSTJZSA-N. The full InChI is InChI=1S/C32H33F3N8O2/c1-18(2)40-32(3,4)14-19(15-36)31(44)42-12-6-7-20(16-42)43-30-26(29(37)38-17-39-30)28(41-43)22-11-10-21(13-24(22)34)45-25-9-5-8-23(33)27(25)35/h5,8-11,13-14,17-18,20,40H,6-7,12,16H2,1-4H3,(H2,37,38,39)/t20-/m0/s1.

What are the key properties of 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile?

2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile has a molecular weight of 618.66 g/mol, XLogP of 5.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile is sourced from PubChem (CID 90001845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).