3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea

C26H20Cl2F2N6O2 — CID 178058788

About 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea

3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea (PubChem CID 178058788) has the molecular formula C26H20Cl2F2N6O2 and a molecular weight of 557.39 g/mol. Its IUPAC name is 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea.

Molecular Properties

• Compound Name: 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea
• PubChem CID: 178058788
• Molecular Formula: C26H20Cl2F2N6O2
• Molecular Weight: 557.39 g/mol
• Exact Mass: 556.10
• IUPAC Name: 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea
• SMILES: CN(C(=O)N/C(=C(\C=O)N(N)c1cc(F)c(F)cc1N)c1ccc(Cl)c(Cl)c1)c1cncc2ccccc12
• InChI: InChI=1S/C26H20Cl2F2N6O2/c1-35(23-12-33-11-15-4-2-3-5-16(15)23)26(38)34-25(14-6-7-17(27)18(28)8-14)24(13-37)36(32)22-10-20(30)19(29)9-21(22)31/h2-13H,31-32H2,1H3,(H,34,38)/b25-24+
• InChIKey: AMIXJYSAILNZTI-OCOZRVBESA-N
• XLogP: 5.50
• TPSA: 117.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.39
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?

The IUPAC name of 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea (CID 178058788) is 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea.

What is the SMILES notation for 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?

The canonical SMILES for 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea is CN(C(=O)N/C(=C(\C=O)N(N)c1cc(F)c(F)cc1N)c1ccc(Cl)c(Cl)c1)c1cncc2ccccc12.

What is the InChIKey of 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?

The InChIKey is AMIXJYSAILNZTI-OCOZRVBESA-N. The full InChI is InChI=1S/C26H20Cl2F2N6O2/c1-35(23-12-33-11-15-4-2-3-5-16(15)23)26(38)34-25(14-6-7-17(27)18(28)8-14)24(13-37)36(32)22-10-20(30)19(29)9-21(22)31/h2-13H,31-32H2,1H3,(H,34,38)/b25-24+.

What are the key properties of 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?

3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea has a molecular weight of 557.39 g/mol, XLogP of 5.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(3,4-dichlorophenyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea is sourced from PubChem (CID 178058788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).