1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

C19H13F3N6O3 — CID 71575546

IUPAC1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H13F3N6O3/c20-19(21,22)31-14-3-1-2-12(8-14)27-18(29)26-11-4-6-13(7-5-11)30-17-15-9-25-28-16(15)23-10-24-17/h1-10H,(H2,26,27,29)(H,23,24,25,28)
InChIKeyGBJNDWYKXHMGPB-UHFFFAOYSA-N
MW430.35 g/mol
LogP4.69
Rot. Bonds5

About 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea

1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (PubChem CID 71575546) has the molecular formula C19H13F3N6O3 and a molecular weight of 430.35 g/mol. Its IUPAC name is 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
PubChem CID71575546
Molecular FormulaC19H13F3N6O3
Molecular Weight430.35 g/mol
Exact Mass430.10
IUPAC Name1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H13F3N6O3/c20-19(21,22)31-14-3-1-2-12(8-14)27-18(29)26-11-4-6-13(7-5-11)30-17-15-9-25-28-16(15)23-10-24-17/h1-10H,(H2,26,27,29)(H,23,24,25,28)
InChIKeyGBJNDWYKXHMGPB-UHFFFAOYSA-N
XLogP4.69
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea (CID 71575546) is 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
The InChIKey is GBJNDWYKXHMGPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N6O3/c20-19(21,22)31-14-3-1-2-12(8-14)27-18(29)26-11-4-6-13(7-5-11)30-17-15-9-25-28-16(15)23-10-24-17/h1-10H,(H2,26,27,29)(H,23,24,25,28).
What are the key properties of 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea?
1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea has a molecular weight of 430.35 g/mol, XLogP of 4.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]-3-[3-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 71575546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).