1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea

C19H12ClF3N6O — CID 23155299

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
SMILESO=C(Nc1ccc(-n2cnc3ncncc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N6O/c20-15-6-3-12(7-14(15)19(21,22)23)28-18(30)27-11-1-4-13(5-2-11)29-10-26-17-16(29)8-24-9-25-17/h1-10H,(H2,27,28,30)
InChIKeyMWZYBEVMLOVSBN-UHFFFAOYSA-N
MW432.79 g/mol
LogP5.13
Rot. Bonds3

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea (PubChem CID 23155299) has the molecular formula C19H12ClF3N6O and a molecular weight of 432.79 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
PubChem CID23155299
Molecular FormulaC19H12ClF3N6O
Molecular Weight432.79 g/mol
Exact Mass432.07
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
SMILESO=C(Nc1ccc(-n2cnc3ncncc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C19H12ClF3N6O/c20-15-6-3-12(7-14(15)19(21,22)23)28-18(30)27-11-1-4-13(5-2-11)29-10-26-17-16(29)8-24-9-25-17/h1-10H,(H2,27,28,30)
InChIKeyMWZYBEVMLOVSBN-UHFFFAOYSA-N
XLogP5.13
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.79
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-hydroxy-1-(4-imidazo[4,5-b]pyridin-1-ylphenyl)urea
CID 23155203
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-pyrazolo[4,5-c]pyridin-1-ylphenyl)urea
CID 53492106
1-[4-[6-(2-aminoethylamino)purin-9-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 23154993
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(6-pyrrolo[2,3-c]pyridin-1-yl-3-pyridinyl)urea
CID 162568423
(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
CID 69314030
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)urea
CID 71790110
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3,5-dihydroxyphenyl)urea
CID 108895420
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 11363485

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea (CID 23155299) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea is O=C(Nc1ccc(-n2cnc3ncncc32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea?
The InChIKey is MWZYBEVMLOVSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O/c20-15-6-3-12(7-14(15)19(21,22)23)28-18(30)27-11-1-4-13(5-2-11)29-10-26-17-16(29)8-24-9-25-17/h1-10H,(H2,27,28,30).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea has a molecular weight of 432.79 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea is sourced from PubChem (CID 23155299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).