1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

C20H15F3N6O2 — CID 155206683

IUPAC1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C20H15F3N6O2/c21-20(22,23)16-6-1-12(9-25-16)10-26-19(30)29-13-2-4-14(5-3-13)31-18-15-7-8-24-17(15)27-11-28-18/h1-9,11H,10H2,(H,24,27,28)(H2,26,29,30)
InChIKeySKZPBQOOWMWEMV-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.49
Rot. Bonds5

About 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea

1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (PubChem CID 155206683) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.

Molecular Properties

Compound Name1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
PubChem CID155206683
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)nc1)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C20H15F3N6O2/c21-20(22,23)16-6-1-12(9-25-16)10-26-19(30)29-13-2-4-14(5-3-13)31-18-15-7-8-24-17(15)27-11-28-18/h1-9,11H,10H2,(H,24,27,28)(H2,26,29,30)
InChIKeySKZPBQOOWMWEMV-UHFFFAOYSA-N
XLogP4.49
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The IUPAC name of 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea (CID 155206683) is 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea.
What is the SMILES notation for 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The canonical SMILES for 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)nc1)Nc1ccc(Oc2ncnc3[nH]ccc23)cc1.
What is the InChIKey of 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
The InChIKey is SKZPBQOOWMWEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c21-20(22,23)16-6-1-12(9-25-16)10-26-19(30)29-13-2-4-14(5-3-13)31-18-15-7-8-24-17(15)27-11-28-18/h1-9,11H,10H2,(H,24,27,28)(H2,26,29,30).
What are the key properties of 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea?
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea has a molecular weight of 428.37 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea is sourced from PubChem (CID 155206683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).