N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide

C28H34N6O3 — CID 150396261

About N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide

N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 150396261) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
• PubChem CID: 150396261
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N(C)C)c1
• InChI: InChI=1S/C28H34N6O3/c1-6-27(35)29-20-8-7-9-22(18-20)37-28-24(32(2)3)12-13-26(31-28)30-23-11-10-21(19-25(23)36-5)34-16-14-33(4)15-17-34/h6-13,18-19H,1,14-17H2,2-5H3,(H,29,35)(H,30,31)
• InChIKey: HCUGVXANZBUVFP-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.57
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-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide (CID 150396261) is N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N(C)C)c1.

What is the InChIKey of N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?

The InChIKey is HCUGVXANZBUVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-6-27(35)29-20-8-7-9-22(18-20)37-28-24(32(2)3)12-13-26(31-28)30-23-11-10-21(19-25(23)36-5)34-16-14-33(4)15-17-34/h6-13,18-19H,1,14-17H2,2-5H3,(H,29,35)(H,30,31).

What are the key properties of N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide?

N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 502.62 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[3-(dimethylamino)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 150396261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).