3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide

C31H26N4O3 — CID 123284414

About 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide

3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide (PubChem CID 123284414) has the molecular formula C31H26N4O3 and a molecular weight of 502.57 g/mol. Its IUPAC name is 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide.

Molecular Properties

• Compound Name: 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide
• PubChem CID: 123284414
• Molecular Formula: C31H26N4O3
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.20
• IUPAC Name: 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide
• SMILES: CN(C)C(=O)C=Cc1ccc2ccc(Oc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)cc2c1
• InChI: InChI=1S/C31H26N4O3/c1-35(2)28(36)17-9-21-8-10-22-11-16-27(19-24(22)18-21)38-31-29(30(32)33-20-34-31)23-12-14-26(15-13-23)37-25-6-4-3-5-7-25/h3-20H,1-2H3,(H2,32,33,34)
• InChIKey: JNALCZWOTZUAHM-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 90.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide?

The IUPAC name of 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide (CID 123284414) is 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide.

What is the SMILES notation for 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide?

The canonical SMILES for 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide is CN(C)C(=O)C=Cc1ccc2ccc(Oc3ncnc(N)c3-c3ccc(Oc4ccccc4)cc3)cc2c1.

What is the InChIKey of 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide?

The InChIKey is JNALCZWOTZUAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O3/c1-35(2)28(36)17-9-21-8-10-22-11-16-27(19-24(22)18-21)38-31-29(30(32)33-20-34-31)23-12-14-26(15-13-23)37-25-6-4-3-5-7-25/h3-20H,1-2H3,(H2,32,33,34).

What are the key properties of 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide?

3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide has a molecular weight of 502.57 g/mol, XLogP of 6.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]oxynaphthalen-2-yl]-N,N-dimethylprop-2-enamide is sourced from PubChem (CID 123284414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).