N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide

C31H30ClFN6O5 — CID 67334203

About N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide

N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide (PubChem CID 67334203) has the molecular formula C31H30ClFN6O5 and a molecular weight of 621.07 g/mol. Its IUPAC name is N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide.

Molecular Properties

• Compound Name: N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide
• PubChem CID: 67334203
• Molecular Formula: C31H30ClFN6O5
• Molecular Weight: 621.07 g/mol
• Exact Mass: 620.20
• IUPAC Name: N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide
• SMILES: CN(CCO)C(=O)C=CC(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C31H30ClFN6O5/c1-39(13-14-40)30(43)10-9-28(41)34-12-11-29(42)37-22-5-7-26-24(16-22)31(36-19-35-26)38-23-6-8-27(25(32)17-23)44-18-20-3-2-4-21(33)15-20/h2-10,15-17,19,40H,11-14,18H2,1H3,(H,34,41)(H,37,42)(H,35,36,38)
• InChIKey: WHBSYJWASNMPRS-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 145.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.07
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
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-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide?

The IUPAC name of N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide (CID 67334203) is N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide.

What is the SMILES notation for N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide?

The canonical SMILES for N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide is CN(CCO)C(=O)C=CC(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1.

What is the InChIKey of N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide?

The InChIKey is WHBSYJWASNMPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN6O5/c1-39(13-14-40)30(43)10-9-28(41)34-12-11-29(42)37-22-5-7-26-24(16-22)31(36-19-35-26)38-23-6-8-27(25(32)17-23)44-18-20-3-2-4-21(33)15-20/h2-10,15-17,19,40H,11-14,18H2,1H3,(H,34,41)(H,37,42)(H,35,36,38).

What are the key properties of N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide?

N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide has a molecular weight of 621.07 g/mol, XLogP of 4.20, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-N'-(2-hydroxyethyl)-N'-methylbut-2-enediamide is sourced from PubChem (CID 67334203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).