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

C20H15F3N6O2S — CID 20597196

IUPAC1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H15F3N6O2S/c21-20(22,23)31-15-6-4-13(5-7-15)27-19(30)28-14-3-1-2-12(8-14)10-32-18-16-9-26-29-17(16)24-11-25-18/h1-9,11H,10H2,(H2,27,28,30)(H,24,25,26,29)
InChIKeyUJIDDBGDCXUJGB-UHFFFAOYSA-N
MW460.44 g/mol
LogP5.19
Rot. Bonds6

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

1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 20597196) has the molecular formula C20H15F3N6O2S and a molecular weight of 460.44 g/mol. Its IUPAC name is 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID20597196
Molecular FormulaC20H15F3N6O2S
Molecular Weight460.44 g/mol
Exact Mass460.09
IUPAC Name1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(CSc2ncnc3[nH]ncc23)c1
InChIInChI=1S/C20H15F3N6O2S/c21-20(22,23)31-15-6-4-13(5-7-15)27-19(30)28-14-3-1-2-12(8-14)10-32-18-16-9-26-29-17(16)24-11-25-18/h1-9,11H,10H2,(H2,27,28,30)(H,24,25,26,29)
InChIKeyUJIDDBGDCXUJGB-UHFFFAOYSA-N
XLogP5.19
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.44
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 20597196) is 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.
What is the InChIKey of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is UJIDDBGDCXUJGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N6O2S/c21-20(22,23)31-15-6-4-13(5-7-15)27-19(30)28-14-3-1-2-12(8-14)10-32-18-16-9-26-29-17(16)24-11-25-18/h1-9,11H,10H2,(H2,27,28,30)(H,24,25,26,29).
What are the key properties of 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 460.44 g/mol, XLogP of 5.19, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 20597196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).