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

C18H13BrN6O2 — CID 71575211

IUPAC1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C18H13BrN6O2/c19-11-1-3-12(4-2-11)23-18(26)24-13-5-7-14(8-6-13)27-17-15-9-22-25-16(15)20-10-21-17/h1-10H,(H2,23,24,26)(H,20,21,22,25)
InChIKeyZDABLTOZCXSNEA-UHFFFAOYSA-N
MW425.25 g/mol
LogP4.55
Rot. Bonds4

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

1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 71575211) has the molecular formula C18H13BrN6O2 and a molecular weight of 425.25 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID71575211
Molecular FormulaC18H13BrN6O2
Molecular Weight425.25 g/mol
Exact Mass424.03
IUPAC Name1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Br)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C18H13BrN6O2/c19-11-1-3-12(4-2-11)23-18(26)24-13-5-7-14(8-6-13)27-17-15-9-22-25-16(15)20-10-21-17/h1-10H,(H2,23,24,26)(H,20,21,22,25)
InChIKeyZDABLTOZCXSNEA-UHFFFAOYSA-N
XLogP4.55
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.25
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 71575211) is 1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is O=C(Nc1ccc(Br)cc1)Nc1ccc(Oc2ncnc3[nH]ncc23)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is ZDABLTOZCXSNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN6O2/c19-11-1-3-12(4-2-11)23-18(26)24-13-5-7-14(8-6-13)27-17-15-9-22-25-16(15)20-10-21-17/h1-10H,(H2,23,24,26)(H,20,21,22,25).
What are the key properties of 1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 425.25 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 71575211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).