1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

C25H26F3N7O4 — CID 23155141

IUPAC1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(OCCOCCOC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H26F3N7O4/c1-29-22-21-23(31-14-30-22)35(15-32-21)18-6-3-16(4-7-18)33-24(36)34-17-5-8-20(19(13-17)25(26,27)28)39-12-11-38-10-9-37-2/h3-8,13-15H,9-12H2,1-2H3,(H,29,30,31)(H2,33,34,36)
InChIKeyAIEHRKZCEYCLSG-UHFFFAOYSA-N
MW545.52 g/mol
LogP4.56
Rot. Bonds11

About 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (PubChem CID 23155141) has the molecular formula C25H26F3N7O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
PubChem CID23155141
Molecular FormulaC25H26F3N7O4
Molecular Weight545.52 g/mol
Exact Mass545.20
IUPAC Name1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
SMILESCNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(OCCOCCOC)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H26F3N7O4/c1-29-22-21-23(31-14-30-22)35(15-32-21)18-6-3-16(4-7-18)33-24(36)34-17-5-8-20(19(13-17)25(26,27)28)39-12-11-38-10-9-37-2/h3-8,13-15H,9-12H2,1-2H3,(H,29,30,31)(H2,33,34,36)
InChIKeyAIEHRKZCEYCLSG-UHFFFAOYSA-N
XLogP4.56
TPSA124.45 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.52
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(dimethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155035
1-[4-[[2-(dimethylamino)ethylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155005
1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 69317802
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155077
1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23155280
1-[4-[2-[4-(dimethylamino)butylamino]ethyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 23154917
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-[(2-pyrrolidin-1-ylethylamino)methyl]-3-(trifluoromethyl)phenyl]urea
CID 23155277
1-[4-[6-(methylamino)purin-9-yl]phenyl]-3-[4-(3-piperidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]urea
CID 23155219
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291
1-[4-[6-(2-aminoethylamino)purin-9-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 23154993
N-(2,3-dihydroxypropyl)-3-[[4-[6-(methylamino)purin-9-yl]phenyl]carbamoylamino]-5-(trifluoromethyl)benzamide
CID 23155255
(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
CID 69314030

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?
The IUPAC name of 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea (CID 23155141) is 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?
The canonical SMILES for 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is CNc1ncnc2c1ncn2-c1ccc(NC(=O)Nc2ccc(OCCOCCOC)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?
The InChIKey is AIEHRKZCEYCLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O4/c1-29-22-21-23(31-14-30-22)35(15-32-21)18-6-3-16(4-7-18)33-24(36)34-17-5-8-20(19(13-17)25(26,27)28)39-12-11-38-10-9-37-2/h3-8,13-15H,9-12H2,1-2H3,(H,29,30,31)(H2,33,34,36).
What are the key properties of 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea?
1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea has a molecular weight of 545.52 g/mol, XLogP of 4.56, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea is sourced from PubChem (CID 23155141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).