N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide

C31H38N6O4 — CID 146685679

About N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide

N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (PubChem CID 146685679) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
• PubChem CID: 146685679
• Molecular Formula: C31H38N6O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.30
• IUPAC Name: N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCC(O)C2)ccc1C
• InChI: InChI=1S/C31H38N6O4/c1-5-30(39)33-26-19-24(8-6-21(26)2)41-31-27(37-13-12-23(38)20-37)10-11-29(34-31)32-25-9-7-22(18-28(25)40-4)36-16-14-35(3)15-17-36/h5-11,18-19,23,38H,1,12-17,20H2,2-4H3,(H,32,34)(H,33,39)
• InChIKey: PONPXMDPXUKJAO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 102.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
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-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide (CID 146685679) is N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCC(O)C2)ccc1C.

What is the InChIKey of N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?

The InChIKey is PONPXMDPXUKJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-5-30(39)33-26-19-24(8-6-21(26)2)41-31-27(37-13-12-23(38)20-37)10-11-29(34-31)32-25-9-7-22(18-28(25)40-4)36-16-14-35(3)15-17-36/h5-11,18-19,23,38H,1,12-17,20H2,2-4H3,(H,32,34)(H,33,39).

What are the key properties of N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide?

N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide has a molecular weight of 558.68 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[3-(3-hydroxypyrrolidin-1-yl)-6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-2-pyridinyl]oxy]-2-methylphenyl]prop-2-enamide is sourced from PubChem (CID 146685679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).