N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide

C27H25N7O2 — CID 89189075

About N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide (PubChem CID 89189075) has the molecular formula C27H25N7O2 and a molecular weight of 479.54 g/mol. Its IUPAC name is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide
• PubChem CID: 89189075
• Molecular Formula: C27H25N7O2
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.21
• IUPAC Name: N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide
• SMILES: C=C(C(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C1(C#N)CC1
• InChI: InChI=1S/C27H25N7O2/c1-18(27(16-28)12-13-27)26(35)33(2)14-15-34-25-22(24(29)30-17-31-25)23(32-34)19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,17H,1,12-15H2,2H3,(H2,29,30,31)
• InChIKey: WDGOBBNHCDVBQL-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 122.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
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-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide?

The IUPAC name of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide (CID 89189075) is N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide.

What is the SMILES notation for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide?

The canonical SMILES for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide is C=C(C(=O)N(C)CCn1nc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)C1(C#N)CC1.

What is the InChIKey of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide?

The InChIKey is WDGOBBNHCDVBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2/c1-18(27(16-28)12-13-27)26(35)33(2)14-15-34-25-22(24(29)30-17-31-25)23(32-34)19-8-10-21(11-9-19)36-20-6-4-3-5-7-20/h3-11,17H,1,12-15H2,2H3,(H2,29,30,31).

What are the key properties of N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide?

N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide has a molecular weight of 479.54 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide is sourced from PubChem (CID 89189075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).