3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea

C27H25F2N7O2 — CID 178059019

About 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea

3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea (PubChem CID 178059019) has the molecular formula C27H25F2N7O2 and a molecular weight of 517.54 g/mol. Its IUPAC name is 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea.

Molecular Properties

• Compound Name: 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea
• PubChem CID: 178059019
• Molecular Formula: C27H25F2N7O2
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea
• SMILES: Cc1cc(/C(NC(=O)N(C)c2cncc3ccccc23)=C(/C=O)N(N)c2cc(F)c(F)cc2N)cnc1C
• InChI: InChI=1S/C27H25F2N7O2/c1-15-8-18(12-33-16(15)2)26(25(14-37)36(31)23-10-21(29)20(28)9-22(23)30)34-27(38)35(3)24-13-32-11-17-6-4-5-7-19(17)24/h4-14H,30-31H2,1-3H3,(H,34,38)/b26-25+
• InChIKey: QENZZSGQSWMZDL-OCEACIFDSA-N
• XLogP: 4.20
• TPSA: 130.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?

The IUPAC name of 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea (CID 178059019) is 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-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-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?

The canonical SMILES for 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea is Cc1cc(/C(NC(=O)N(C)c2cncc3ccccc23)=C(/C=O)N(N)c2cc(F)c(F)cc2N)cnc1C.

What is the InChIKey of 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?

The InChIKey is QENZZSGQSWMZDL-OCEACIFDSA-N. The full InChI is InChI=1S/C27H25F2N7O2/c1-15-8-18(12-33-16(15)2)26(25(14-37)36(31)23-10-21(29)20(28)9-22(23)30)34-27(38)35(3)24-13-32-11-17-6-4-5-7-19(17)24/h4-14H,30-31H2,1-3H3,(H,34,38)/b26-25+.

What are the key properties of 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea?

3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea has a molecular weight of 517.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-2-(N,2-diamino-4,5-difluoroanilino)-1-(5,6-dimethyl-3-pyridinyl)-3-oxoprop-1-enyl]-1-isoquinolin-4-yl-1-methylurea is sourced from PubChem (CID 178059019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).