1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

C21H15ClF3N7O — CID 11363485

IUPAC1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESC=Cc1nc2c(N)ncnc2n1-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15ClF3N7O/c1-2-16-31-17-18(26)27-10-28-19(17)32(16)13-6-3-11(4-7-13)29-20(33)30-12-5-8-15(22)14(9-12)21(23,24)25/h2-10H,1H2,(H2,26,27,28)(H2,29,30,33)
InChIKeyLRPZFQWTYSEULT-UHFFFAOYSA-N
MW473.85 g/mol
LogP5.36
Rot. Bonds4

About 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea

1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (PubChem CID 11363485) has the molecular formula C21H15ClF3N7O and a molecular weight of 473.85 g/mol. Its IUPAC name is 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
PubChem CID11363485
Molecular FormulaC21H15ClF3N7O
Molecular Weight473.85 g/mol
Exact Mass473.10
IUPAC Name1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
SMILESC=Cc1nc2c(N)ncnc2n1-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H15ClF3N7O/c1-2-16-31-17-18(26)27-10-28-19(17)32(16)13-6-3-11(4-7-13)29-20(33)30-12-5-8-15(22)14(9-12)21(23,24)25/h2-10H,1H2,(H2,26,27,28)(H2,29,30,33)
InChIKeyLRPZFQWTYSEULT-UHFFFAOYSA-N
XLogP5.36
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.85
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-(2-aminoethylamino)purin-9-yl]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 23154993
(2S)-2-amino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]propanamide;hydrochloride
CID 69314030
1-[4-(6-aminopurin-9-yl)phenyl]-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 23154952
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291
(2S)-2,6-diamino-N-[9-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]hexanamide;hydrochloride
CID 69316308
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-ethenylurea
CID 108909133
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(4-purin-7-ylphenyl)urea
CID 23155299
N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 45483746
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea
CID 162395679
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-hydroxy-3-(trifluoromethyl)phenyl]urea
CID 19433222

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea (CID 11363485) is 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is C=Cc1nc2c(N)ncnc2n1-c1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is LRPZFQWTYSEULT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N7O/c1-2-16-31-17-18(26)27-10-28-19(17)32(16)13-6-3-11(4-7-13)29-20(33)30-12-5-8-15(22)14(9-12)21(23,24)25/h2-10H,1H2,(H2,26,27,28)(H2,29,30,33).
What are the key properties of 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea?
1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 473.85 g/mol, XLogP of 5.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-amino-8-ethenylpurin-9-yl)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11363485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).