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

C20H15F3N6O2 — CID 71575215

IUPAC1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ncnc21
InChIInChI=1S/C20H15F3N6O2/c1-29-17-16(10-26-29)18(25-11-24-17)31-15-8-6-14(7-9-15)28-19(30)27-13-4-2-12(3-5-13)20(21,22)23/h2-11H,1H3,(H2,27,28,30)
InChIKeyJIWVARRTFYLYOQ-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.82
Rot. Bonds4

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

1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 71575215) has the molecular formula C20H15F3N6O2 and a molecular weight of 428.37 g/mol. Its IUPAC name is 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID71575215
Molecular FormulaC20H15F3N6O2
Molecular Weight428.37 g/mol
Exact Mass428.12
IUPAC Name1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESCn1ncc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ncnc21
InChIInChI=1S/C20H15F3N6O2/c1-29-17-16(10-26-29)18(25-11-24-17)31-15-8-6-14(7-9-15)28-19(30)27-13-4-2-12(3-5-13)20(21,22)23/h2-11H,1H3,(H2,27,28,30)
InChIKeyJIWVARRTFYLYOQ-UHFFFAOYSA-N
XLogP4.82
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 71575215) is 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is Cn1ncc2c(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3)ncnc21.
What is the InChIKey of 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is JIWVARRTFYLYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2/c1-29-17-16(10-26-29)18(25-11-24-17)31-15-8-6-14(7-9-15)28-19(30)27-13-4-2-12(3-5-13)20(21,22)23/h2-11H,1H3,(H2,27,28,30).
What are the key properties of 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 428.37 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 71575215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).