N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide

C30H25ClFN5O4 — CID 87361177

About N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide

N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide (PubChem CID 87361177) has the molecular formula C30H25ClFN5O4 and a molecular weight of 574.01 g/mol. Its IUPAC name is N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide.

Molecular Properties

• Compound Name: N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide
• PubChem CID: 87361177
• Molecular Formula: C30H25ClFN5O4
• Molecular Weight: 574.01 g/mol
• Exact Mass: 573.16
• IUPAC Name: N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide
• SMILES: O=CC=CC=CC(=O)NCCC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1
• InChI: InChI=1S/C30H25ClFN5O4/c31-25-17-23(9-11-27(25)41-18-20-5-4-6-21(32)15-20)37-30-24-16-22(8-10-26(24)34-19-35-30)36-29(40)12-13-33-28(39)7-2-1-3-14-38/h1-11,14-17,19H,12-13,18H2,(H,33,39)(H,36,40)(H,34,35,37)
• InChIKey: BRXGSZGZBYEZGR-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 122.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.01
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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]-6-oxohexa-2,4-dienamide?

The IUPAC name of N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide (CID 87361177) is N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide.

What is the SMILES notation for N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide?

The canonical SMILES for N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide is O=CC=CC=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]-6-oxohexa-2,4-dienamide?

The InChIKey is BRXGSZGZBYEZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClFN5O4/c31-25-17-23(9-11-27(25)41-18-20-5-4-6-21(32)15-20)37-30-24-16-22(8-10-26(24)34-19-35-30)36-29(40)12-13-33-28(39)7-2-1-3-14-38/h1-11,14-17,19H,12-13,18H2,(H,33,39)(H,36,40)(H,34,35,37).

What are the key properties of N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide?

N-[3-[[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]amino]-3-oxopropyl]-6-oxohexa-2,4-dienamide has a molecular weight of 574.01 g/mol, XLogP of 5.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 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]-6-oxohexa-2,4-dienamide is sourced from PubChem (CID 87361177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).