1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea

C32H35ClF3N7O2 — CID 58397021

About 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea

1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea (PubChem CID 58397021) has the molecular formula C32H35ClF3N7O2 and a molecular weight of 642.13 g/mol. Its IUPAC name is 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
• PubChem CID: 58397021
• Molecular Formula: C32H35ClF3N7O2
• Molecular Weight: 642.13 g/mol
• Exact Mass: 641.25
• IUPAC Name: 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(Cl)c3N(C)CCCN(C)C)cc2C)n1
• InChI: InChI=1S/C32H35ClF3N7O2/c1-6-28-37-14-12-25(40-28)23-9-7-13-38-30(23)45-27-11-10-22(17-20(27)2)39-31(44)41-26-19-21(32(34,35)36)18-24(33)29(26)43(5)16-8-15-42(3)4/h7,9-14,17-19H,6,8,15-16H2,1-5H3,(H2,39,41,44)
• InChIKey: KJHBVOZAASGPGR-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.13
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

The IUPAC name of 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea (CID 58397021) is 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea.

What is the SMILES notation for 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

The canonical SMILES for 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea is CCc1nccc(-c2cccnc2Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)cc(Cl)c3N(C)CCCN(C)C)cc2C)n1.

What is the InChIKey of 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

The InChIKey is KJHBVOZAASGPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClF3N7O2/c1-6-28-37-14-12-25(40-28)23-9-7-13-38-30(23)45-27-11-10-22(17-20(27)2)39-31(44)41-26-19-21(32(34,35)36)18-24(33)29(26)43(5)16-8-15-42(3)4/h7,9-14,17-19H,6,8,15-16H2,1-5H3,(H2,39,41,44).

What are the key properties of 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea?

1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea has a molecular weight of 642.13 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-3-[4-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-3-methylphenyl]urea is sourced from PubChem (CID 58397021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).