1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea

C29H37FN6O3 — CID 168927492

About 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea

1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea (PubChem CID 168927492) has the molecular formula C29H37FN6O3 and a molecular weight of 536.65 g/mol. Its IUPAC name is 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea
• PubChem CID: 168927492
• Molecular Formula: C29H37FN6O3
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.29
• IUPAC Name: 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea
• SMILES: C=C(Nc1ccc(NC(=O)NCCC(C)(C)C#N)cc1)c1c(F)cc(OCCN2CCOCC2)cc1/N=C/C
• InChI: InChI=1S/C29H37FN6O3/c1-5-32-26-19-24(39-17-14-36-12-15-38-16-13-36)18-25(30)27(26)21(2)34-22-6-8-23(9-7-22)35-28(37)33-11-10-29(3,4)20-31/h5-9,18-19,34H,2,10-17H2,1,3-4H3,(H2,33,35,37)/b32-5+
• InChIKey: RLHATZBPBNINPP-HXMLLKBMSA-N
• XLogP: 5.40
• TPSA: 111.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea?

The IUPAC name of 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea (CID 168927492) is 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea.

What is the SMILES notation for 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea?

The canonical SMILES for 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea is C=C(Nc1ccc(NC(=O)NCCC(C)(C)C#N)cc1)c1c(F)cc(OCCN2CCOCC2)cc1/N=C/C.

What is the InChIKey of 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea?

The InChIKey is RLHATZBPBNINPP-HXMLLKBMSA-N. The full InChI is InChI=1S/C29H37FN6O3/c1-5-32-26-19-24(39-17-14-36-12-15-38-16-13-36)18-25(30)27(26)21(2)34-22-6-8-23(9-7-22)35-28(37)33-11-10-29(3,4)20-31/h5-9,18-19,34H,2,10-17H2,1,3-4H3,(H2,33,35,37)/b32-5+.

What are the key properties of 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea?

1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea has a molecular weight of 536.65 g/mol, XLogP of 5.40, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyano-3-methylbutyl)-3-[4-[1-[2-(ethylideneamino)-6-fluoro-4-(2-morpholin-4-ylethoxy)phenyl]ethenylamino]phenyl]urea is sourced from PubChem (CID 168927492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).