1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

C30H32F3N7O3 — CID 58587820

About 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58587820) has the molecular formula C30H32F3N7O3 and a molecular weight of 595.63 g/mol. Its IUPAC name is 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58587820
• Molecular Formula: C30H32F3N7O3
• Molecular Weight: 595.63 g/mol
• Exact Mass: 595.25
• IUPAC Name: 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• SMILES: CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OCCCN(C)C)cc2C)n1
• InChI: InChI=1S/C30H32F3N7O3/c1-19-17-21(9-11-25(19)43-27-22(7-5-13-35-27)23-12-14-36-28(34-2)38-23)37-29(41)39-24-18-20(30(31,32)33)8-10-26(24)42-16-6-15-40(3)4/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,34,36,38)(H2,37,39,41)
• InChIKey: HCGJOZYTYGJZRE-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 113.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.63
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58587820) is 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CNc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3OCCCN(C)C)cc2C)n1.

What is the InChIKey of 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The InChIKey is HCGJOZYTYGJZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F3N7O3/c1-19-17-21(9-11-25(19)43-27-22(7-5-13-35-27)23-12-14-36-28(34-2)38-23)37-29(41)39-24-18-20(30(31,32)33)8-10-26(24)42-16-6-15-40(3)4/h5,7-14,17-18H,6,15-16H2,1-4H3,(H,34,36,38)(H2,37,39,41).

What are the key properties of 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 595.63 g/mol, XLogP of 6.67, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58587820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).