4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline

C21H23N5O2 — CID 129051479

IUPAC4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline
SMILESNc1ccc(C#Cc2cnn3c(OCCCN4CCOCC4)ccnc23)cc1
InChIInChI=1S/C21H23N5O2/c22-19-6-3-17(4-7-19)2-5-18-16-24-26-20(8-9-23-21(18)26)28-13-1-10-25-11-14-27-15-12-25/h3-4,6-9,16H,1,10-15,22H2
InChIKeyYFVDRMMXTJDGOV-UHFFFAOYSA-N
MW377.45 g/mol
LogP1.81
Rot. Bonds5

About 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline

4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline (PubChem CID 129051479) has the molecular formula C21H23N5O2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline.

Molecular Properties

Compound Name4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline
PubChem CID129051479
Molecular FormulaC21H23N5O2
Molecular Weight377.45 g/mol
Exact Mass377.19
IUPAC Name4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline
SMILESNc1ccc(C#Cc2cnn3c(OCCCN4CCOCC4)ccnc23)cc1
InChIInChI=1S/C21H23N5O2/c22-19-6-3-17(4-7-19)2-5-18-16-24-26-20(8-9-23-21(18)26)28-13-1-10-25-11-14-27-15-12-25/h3-4,6-9,16H,1,10-15,22H2
InChIKeyYFVDRMMXTJDGOV-UHFFFAOYSA-N
XLogP1.81
TPSA77.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline?
The IUPAC name of 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline (CID 129051479) is 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline.
What is the SMILES notation for 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline?
The canonical SMILES for 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline is Nc1ccc(C#Cc2cnn3c(OCCCN4CCOCC4)ccnc23)cc1.
What is the InChIKey of 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline?
The InChIKey is YFVDRMMXTJDGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O2/c22-19-6-3-17(4-7-19)2-5-18-16-24-26-20(8-9-23-21(18)26)28-13-1-10-25-11-14-27-15-12-25/h3-4,6-9,16H,1,10-15,22H2.
What are the key properties of 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline?
4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline has a molecular weight of 377.45 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[7-(3-morpholin-4-ylpropoxy)pyrazolo[1,5-a]pyrimidin-3-yl]ethynyl]aniline is sourced from PubChem (CID 129051479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).