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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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).