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

C23H19ClF3N5O3 — CID 52941234

IUPAC1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C23H19ClF3N5O3/c1-34-10-9-32-8-7-19-20(32)21(29-13-28-19)35-16-5-6-18(17(24)12-16)31-22(33)30-15-4-2-3-14(11-15)23(25,26)27/h2-8,11-13H,9-10H2,1H3,(H2,30,31,33)
InChIKeyAAPMNKHOEMXGDK-UHFFFAOYSA-N
MW505.88 g/mol
LogP6.19
Rot. Bonds7

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

1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52941234) has the molecular formula C23H19ClF3N5O3 and a molecular weight of 505.88 g/mol. Its IUPAC name is 1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID52941234
Molecular FormulaC23H19ClF3N5O3
Molecular Weight505.88 g/mol
Exact Mass505.11
IUPAC Name1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOCCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21
InChIInChI=1S/C23H19ClF3N5O3/c1-34-10-9-32-8-7-19-20(32)21(29-13-28-19)35-16-5-6-18(17(24)12-16)31-22(33)30-15-4-2-3-14(11-15)23(25,26)27/h2-8,11-13H,9-10H2,1H3,(H2,30,31,33)
InChIKeyAAPMNKHOEMXGDK-UHFFFAOYSA-N
XLogP6.19
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 56.19
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
2-(2-(4-((3-chloro-4-(3-(trifluoromethyl)phenoxy)phenyl)amino)-5H-pyrrolo[3,2-d]pyrimidin-5-yl)ethoxy)ethan-1-ol
CID 11684629
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
Pyridoimidazolone, 5u
CID 42626342
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
1-[2-Chloro-4-[(2-oxo-1,3-dihydroimidazo[4,5-b]pyridin-7-yl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 44186359
CID 44529710
CID 44529710
N-(3-fluorophenyl)-N'-{4-[(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yl)oxy]phenyl}urea
CID 52940980

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52941234) is 1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is COCCn1ccc2ncnc(Oc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)c(Cl)c3)c21.
What is the InChIKey of 1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is AAPMNKHOEMXGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF3N5O3/c1-34-10-9-32-8-7-19-20(32)21(29-13-28-19)35-16-5-6-18(17(24)12-16)31-22(33)30-15-4-2-3-14(11-15)23(25,26)27/h2-8,11-13H,9-10H2,1H3,(H2,30,31,33).
What are the key properties of 1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-chloro-4-[5-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 505.88 g/mol, XLogP of 6.19, 7 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-(2-methoxyethyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52941234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).