3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline

C21H20N6O — CID 44606998

IUPAC3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline
SMILESNc1cccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIInChI=1S/C21H20N6O/c22-16-6-4-5-15(13-16)19-24-20(26-9-11-28-12-10-26)18-14-23-27(21(18)25-19)17-7-2-1-3-8-17/h1-8,13-14H,9-12,22H2
InChIKeyDWESOYJSBBZUMD-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.90
Rot. Bonds3

About 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline

3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline (PubChem CID 44606998) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline.

Molecular Properties

Compound Name3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline
PubChem CID44606998
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline
SMILESNc1cccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)c1
InChIInChI=1S/C21H20N6O/c22-16-6-4-5-15(13-16)19-24-20(26-9-11-28-12-10-26)18-14-23-27(21(18)25-19)17-7-2-1-3-8-17/h1-8,13-14H,9-12,22H2
InChIKeyDWESOYJSBBZUMD-UHFFFAOYSA-N
XLogP2.90
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline?
The IUPAC name of 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline (CID 44606998) is 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline.
What is the SMILES notation for 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline?
The canonical SMILES for 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline is Nc1cccc(-c2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)c1.
What is the InChIKey of 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline?
The InChIKey is DWESOYJSBBZUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c22-16-6-4-5-15(13-16)19-24-20(26-9-11-28-12-10-26)18-14-23-27(21(18)25-19)17-7-2-1-3-8-17/h1-8,13-14H,9-12,22H2.
What are the key properties of 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline?
3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline has a molecular weight of 372.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-morpholin-4-yl-1-phenylpyrazolo[5,4-d]pyrimidin-6-yl)aniline is sourced from PubChem (CID 44606998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).