N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide

C26H30N6O3S — CID 127046321

About N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide (PubChem CID 127046321) has the molecular formula C26H30N6O3S and a molecular weight of 506.63 g/mol. Its IUPAC name is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
• PubChem CID: 127046321
• Molecular Formula: C26H30N6O3S
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.21
• IUPAC Name: N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2SC)c1
• InChI: InChI=1S/C26H30N6O3S/c1-5-24(33)28-18-7-6-8-20(15-18)35-25-23(36-4)17-27-26(30-25)29-21-10-9-19(16-22(21)34-3)32-13-11-31(2)12-14-32/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,33)(H,27,29,30)
• InChIKey: JGVSJOHBWPEWKW-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	4.62
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-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The IUPAC name of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide (CID 127046321) is N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The canonical SMILES for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2SC)c1.

What is the InChIKey of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?

The InChIKey is JGVSJOHBWPEWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O3S/c1-5-24(33)28-18-7-6-8-20(15-18)35-25-23(36-4)17-27-26(30-25)29-21-10-9-19(16-22(21)34-3)32-13-11-31(2)12-14-32/h5-10,15-17H,1,11-14H2,2-4H3,(H,28,33)(H,27,29,30).

What are the key properties of N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide?

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide has a molecular weight of 506.63 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methylsulfanylpyrimidin-4-yl]oxyphenyl]prop-2-enamide is sourced from PubChem (CID 127046321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).