N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C33H37N7O3 — CID 175193855

About N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 175193855) has the molecular formula C33H37N7O3 and a molecular weight of 579.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 175193855
• Molecular Formula: C33H37N7O3
• Molecular Weight: 579.71 g/mol
• Exact Mass: 579.30
• IUPAC Name: N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc4ccccc4c3)ncn2)c(OC)cc1N1CCN(C)C(C)C1
• InChI: InChI=1S/C33H37N7O3/c1-5-33(41)37-26-17-27(30(42-4)18-29(26)39-14-13-38(3)22(2)20-39)36-31-19-32(35-21-34-31)40-28(12-15-43-40)25-11-10-23-8-6-7-9-24(23)16-25/h5-11,16-19,21-22,28H,1,12-15,20H2,2-4H3,(H,37,41)(H,34,35,36)
• InChIKey: PVGJNCRGEUYVGU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.71
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 175193855) is N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(N3OCCC3c3ccc4ccccc4c3)ncn2)c(OC)cc1N1CCN(C)C(C)C1.

What is the InChIKey of N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is PVGJNCRGEUYVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O3/c1-5-33(41)37-26-17-27(30(42-4)18-29(26)39-14-13-38(3)22(2)20-39)36-31-19-32(35-21-34-31)40-28(12-15-43-40)25-11-10-23-8-6-7-9-24(23)16-25/h5-11,16-19,21-22,28H,1,12-15,20H2,2-4H3,(H,37,41)(H,34,35,36).

What are the key properties of N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 579.71 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethylpiperazin-1-yl)-4-methoxy-5-[[6-(3-naphthalen-2-yl-1,2-oxazolidin-2-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 175193855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).