1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea

C22H17ClF3N5O3 — CID 52944574

IUPAC1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N5O3/c1-31-6-5-18-19(31)20(28-11-27-18)34-14-3-4-17(16(23)10-14)30-21(32)29-13-7-12(22(24,25)26)8-15(9-13)33-2/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyVBATWIHUVYQTSY-UHFFFAOYSA-N
MW491.86 g/mol
LogP6.09
Rot. Bonds5

About 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea

1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea (PubChem CID 52944574) has the molecular formula C22H17ClF3N5O3 and a molecular weight of 491.86 g/mol. Its IUPAC name is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea
PubChem CID52944574
Molecular FormulaC22H17ClF3N5O3
Molecular Weight491.86 g/mol
Exact Mass491.10
IUPAC Name1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C22H17ClF3N5O3/c1-31-6-5-18-19(31)20(28-11-27-18)34-14-3-4-17(16(23)10-14)30-21(32)29-13-7-12(22(24,25)26)8-15(9-13)33-2/h3-11H,1-2H3,(H2,29,30,32)
InChIKeyVBATWIHUVYQTSY-UHFFFAOYSA-N
XLogP6.09
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.86
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-fluoro-4-((5-methyl-5H-pyrrolo(3,2-d)pyrimidin-4-yl)oxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949613
Benzimidazole-urea, 33
CID 10206527
2-{2-[4-({5-Chloro-6-[3-(Trifluoromethyl)phenoxy]pyridin-3-Yl}amino)-5h-Pyrrolo[3,2-D]pyrimidin-5-Yl]ethoxy}ethanol
CID 16736274
5-[4-({3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl}amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
2-[[4-[[5-Chloro-6-[3-(trifluoromethyl)phenoxy]pyridin-3-yl]amino]pyrrolo[3,2-d]pyrimidin-5-yl]methoxy]ethanolate
CID 70701995
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-2-hydroxy-N-methylacetamide
CID 56849847
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[4-(trifluoromethyl)pyridin-2-yl]urea
CID 11990802
1-(2-chloro-4-(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949611
N-[4-fluoro-3-(trifluoromethyl)phenyl]-5-[6-(methylaminomethyl)pyrimidin-4-yl]oxyindole-1-carboxamide
CID 46224242
N-(3-fluorophenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52940980
N-(2-chloro-4-{[5-(2-methoxyethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-yl]oxy}phenyl)-N'-[3-(trifluoromethyl)phenyl]urea
CID 52941234
1-{2-Chloro-4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
CID 52941519

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea (CID 52944574) is 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea is COc1cc(NC(=O)Nc2ccc(Oc3ncnc4ccn(C)c34)cc2Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea?
The InChIKey is VBATWIHUVYQTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3/c1-31-6-5-18-19(31)20(28-11-27-18)34-14-3-4-17(16(23)10-14)30-21(32)29-13-7-12(22(24,25)26)8-15(9-13)33-2/h3-11H,1-2H3,(H2,29,30,32).
What are the key properties of 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea has a molecular weight of 491.86 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-methoxy-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52944574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).