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

C22H21N7O3 — CID 71575542

IUPAC1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H21N7O3/c30-22(26-15-1-5-17(6-2-15)29-9-11-31-12-10-29)27-16-3-7-18(8-4-16)32-21-19-13-25-28-20(19)23-14-24-21/h1-8,13-14H,9-12H2,(H2,26,27,30)(H,23,24,25,28)
InChIKeyQYWLCGURHJOURE-UHFFFAOYSA-N
MW431.46 g/mol
LogP3.63
Rot. Bonds5

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

1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (PubChem CID 71575542) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
PubChem CID71575542
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea
SMILESO=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C22H21N7O3/c30-22(26-15-1-5-17(6-2-15)29-9-11-31-12-10-29)27-16-3-7-18(8-4-16)32-21-19-13-25-28-20(19)23-14-24-21/h1-8,13-14H,9-12H2,(H2,26,27,30)(H,23,24,25,28)
InChIKeyQYWLCGURHJOURE-UHFFFAOYSA-N
XLogP3.63
TPSA117.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea (CID 71575542) is 1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is O=C(Nc1ccc(Oc2ncnc3[nH]ncc23)cc1)Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
The InChIKey is QYWLCGURHJOURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c30-22(26-15-1-5-17(6-2-15)29-9-11-31-12-10-29)27-16-3-7-18(8-4-16)32-21-19-13-25-28-20(19)23-14-24-21/h1-8,13-14H,9-12H2,(H2,26,27,30)(H,23,24,25,28).
What are the key properties of 1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea?
1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea has a molecular weight of 431.46 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-morpholin-4-ylphenyl)-3-[4-(1H-pyrazolo[5,4-d]pyrimidin-4-yloxy)phenyl]urea is sourced from PubChem (CID 71575542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).