2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile

C30H30FN7O3S — CID 123914949

About 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile

2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile (PubChem CID 123914949) has the molecular formula C30H30FN7O3S and a molecular weight of 587.68 g/mol. Its IUPAC name is 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile.

Molecular Properties

• Compound Name: 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile
• PubChem CID: 123914949
• Molecular Formula: C30H30FN7O3S
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.21
• IUPAC Name: 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile
• SMILES: CC(C)(CO)SC=C(C#N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1
• InChI: InChI=1S/C30H30FN7O3S/c1-30(2,17-39)42-16-19(14-32)29(40)37-12-6-7-20(15-37)38-28-25(27(33)34-18-35-28)26(36-38)23-11-10-22(13-24(23)31)41-21-8-4-3-5-9-21/h3-5,8-11,13,16,18,20,39H,6-7,12,15,17H2,1-2H3,(H2,33,34,35)
• InChIKey: GAEVJRHYOAWJOW-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 143.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	5.08
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 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile?

The IUPAC name of 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile (CID 123914949) is 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile.

What is the SMILES notation for 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile?

The canonical SMILES for 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile is CC(C)(CO)SC=C(C#N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1.

What is the InChIKey of 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile?

The InChIKey is GAEVJRHYOAWJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN7O3S/c1-30(2,17-39)42-16-19(14-32)29(40)37-12-6-7-20(15-37)38-28-25(27(33)34-18-35-28)26(36-38)23-11-10-22(13-24(23)31)41-21-8-4-3-5-9-21/h3-5,8-11,13,16,18,20,39H,6-7,12,15,17H2,1-2H3,(H2,33,34,35).

What are the key properties of 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile?

2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile has a molecular weight of 587.68 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-amino-3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-(1-hydroxy-2-methylpropan-2-yl)sulfanylprop-2-enenitrile is sourced from PubChem (CID 123914949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).