1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

C19H12ClF3N6O2 — CID 71575641

IUPAC1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H12ClF3N6O2/c20-14-7-10(19(21,22)23)1-6-15(14)28-18(30)27-11-2-4-12(5-3-11)31-17-13-8-26-29-16(13)24-9-25-17/h1-9H,(H2,27,28,30)(H,24,25,26,29)
InChIKeyGTISFBOEAJPQNU-UHFFFAOYSA-N
MW448.79 g/mol
LogP5.46
Rot. Bonds4

About 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea

1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 71575641) has the molecular formula C19H12ClF3N6O2 and a molecular weight of 448.79 g/mol. Its IUPAC name is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID71575641
Molecular FormulaC19H12ClF3N6O2
Molecular Weight448.79 g/mol
Exact Mass448.07
IUPAC Name1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C19H12ClF3N6O2/c20-14-7-10(19(21,22)23)1-6-15(14)28-18(30)27-11-2-4-12(5-3-11)31-17-13-8-26-29-16(13)24-9-25-17/h1-9H,(H2,27,28,30)(H,24,25,26,29)
InChIKeyGTISFBOEAJPQNU-UHFFFAOYSA-N
XLogP5.46
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.79
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 71575641) is 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is GTISFBOEAJPQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N6O2/c20-14-7-10(19(21,22)23)1-6-15(14)28-18(30)27-11-2-4-12(5-3-11)31-17-13-8-26-29-16(13)24-9-25-17/h1-9H,(H2,27,28,30)(H,24,25,26,29).
What are the key properties of 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 448.79 g/mol, XLogP of 5.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-4-(trifluoromethyl)phenyl]-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 71575641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).