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

C22H18F3N5O3 — CID 52948665

IUPAC1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(Oc2ncnc3ccn(C)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3/c1-30-9-8-17-19(30)20(27-12-26-17)33-15-6-7-16(18(11-15)32-2)29-21(31)28-14-5-3-4-13(10-14)22(23,24)25/h3-12H,1-2H3,(H2,28,29,31)
InChIKeyJAZDGAABOJNPTA-UHFFFAOYSA-N
MW457.41 g/mol
LogP5.43
Rot. Bonds5

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

1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 52948665) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is 1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID52948665
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC Name1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1cc(Oc2ncnc3ccn(C)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H18F3N5O3/c1-30-9-8-17-19(30)20(27-12-26-17)33-15-6-7-16(18(11-15)32-2)29-21(31)28-14-5-3-4-13(10-14)22(23,24)25/h3-12H,1-2H3,(H2,28,29,31)
InChIKeyJAZDGAABOJNPTA-UHFFFAOYSA-N
XLogP5.43
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.41
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 52948665) is 1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1cc(Oc2ncnc3ccn(C)c23)ccc1NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is JAZDGAABOJNPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3/c1-30-9-8-17-19(30)20(27-12-26-17)33-15-6-7-16(18(11-15)32-2)29-21(31)28-14-5-3-4-13(10-14)22(23,24)25/h3-12H,1-2H3,(H2,28,29,31).
What are the key properties of 1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 457.41 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 52948665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).