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

C31H38N6O3 — CID 150967523

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

N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide (PubChem CID 150967523) has the molecular formula C31H38N6O3 and a molecular weight of 542.68 g/mol. Its IUPAC name is N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide
• PubChem CID: 150967523
• Molecular Formula: C31H38N6O3
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.30
• IUPAC Name: N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)c1
• InChI: InChI=1S/C31H38N6O3/c1-4-30(38)32-23-9-8-10-25(21-23)40-31-27(37-15-6-5-7-16-37)13-14-29(34-31)33-26-12-11-24(22-28(26)39-3)36-19-17-35(2)18-20-36/h4,8-14,21-22H,1,5-7,15-20H2,2-3H3,(H,32,38)(H,33,34)
• InChIKey: LNKCHNIZIPLRTG-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 82.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.49
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-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide (CID 150967523) is N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ccc2N2CCCCC2)c1.

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

The InChIKey is LNKCHNIZIPLRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N6O3/c1-4-30(38)32-23-9-8-10-25(21-23)40-31-27(37-15-6-5-7-16-37)13-14-29(34-31)33-26-12-11-24(22-28(26)39-3)36-19-17-35(2)18-20-36/h4,8-14,21-22H,1,5-7,15-20H2,2-3H3,(H,32,38)(H,33,34).

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

N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide has a molecular weight of 542.68 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-3-piperidin-1-yl-2-pyridinyl]oxy]phenyl]prop-2-enamide is sourced from PubChem (CID 150967523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).