N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

C33H33F2N5O4 — CID 155058557

About N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide

N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (PubChem CID 155058557) has the molecular formula C33H33F2N5O4 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• PubChem CID: 155058557
• Molecular Formula: C33H33F2N5O4
• Molecular Weight: 601.65 g/mol
• Exact Mass: 601.25
• IUPAC Name: N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ccc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)ccc2n1
• InChI: InChI=1S/C33H33F2N5O4/c1-5-29(41)38-25-18-22(40-15-13-39(6-2)14-16-40)9-11-24(25)37-28-12-8-20-17-21(7-10-23(20)36-28)33(42)30-31(34)26(43-3)19-27(44-4)32(30)35/h5,7-12,17-19H,1,6,13-16H2,2-4H3,(H,36,37)(H,38,41)
• InChIKey: APQJABMSFIOBMH-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.65
LogP ≤ 5	5.77
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-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The IUPAC name of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide (CID 155058557) is N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide.

What is the SMILES notation for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The canonical SMILES for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1ccc2cc(C(=O)c3c(F)c(OC)cc(OC)c3F)ccc2n1.

What is the InChIKey of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

The InChIKey is APQJABMSFIOBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N5O4/c1-5-29(41)38-25-18-22(40-15-13-39(6-2)14-16-40)9-11-24(25)37-28-12-8-20-17-21(7-10-23(20)36-28)33(42)30-31(34)26(43-3)19-27(44-4)32(30)35/h5,7-12,17-19H,1,6,13-16H2,2-4H3,(H,36,37)(H,38,41).

What are the key properties of N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide?

N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide has a molecular weight of 601.65 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-(2,6-difluoro-3,5-dimethoxybenzoyl)quinolin-2-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 155058557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).