N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide

C30H35N7O2 — CID 149356754

About N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide

N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide (PubChem CID 149356754) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
• PubChem CID: 149356754
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(-c2nn(C3CCN(CC(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1
• InChI: InChI=1S/C30H35N7O2/c1-5-25(38)34-23-17-20(11-12-24(23)39-22-9-7-6-8-10-22)27-26-28(31)32-19-33-29(26)37(35-27)21-13-15-36(16-14-21)18-30(2,3)4/h5-12,17,19,21H,1,13-16,18H2,2-4H3,(H,34,38)(H2,31,32,33)
• InChIKey: YHCGIRUMISVZKK-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide (CID 149356754) is N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(-c2nn(C3CCN(CC(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1.

What is the InChIKey of N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?

The InChIKey is YHCGIRUMISVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-5-25(38)34-23-17-20(11-12-24(23)39-22-9-7-6-8-10-22)27-26-28(31)32-19-33-29(26)37(35-27)21-13-15-36(16-14-21)18-30(2,3)4/h5-12,17,19,21H,1,13-16,18H2,2-4H3,(H,34,38)(H2,31,32,33).

What are the key properties of N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide?

N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide has a molecular weight of 525.66 g/mol, XLogP of 5.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[4-amino-1-[1-(2,2-dimethylpropyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-phenoxyphenyl]prop-2-enamide is sourced from PubChem (CID 149356754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).