5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine

C20H25N5 — CID 59198333

IUPAC5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
SMILESNc1cccc(C#Cc2cnc(NCCCN3CCCCC3)nc2)c1
InChIInChI=1S/C20H25N5/c21-19-7-4-6-17(14-19)8-9-18-15-23-20(24-16-18)22-10-5-13-25-11-2-1-3-12-25/h4,6-7,14-16H,1-3,5,10-13,21H2,(H,22,23,24)
InChIKeyQUIPNEJCFFSVBP-UHFFFAOYSA-N
MW335.46 g/mol
LogP2.75
Rot. Bonds5

About 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine

5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine (PubChem CID 59198333) has the molecular formula C20H25N5 and a molecular weight of 335.46 g/mol. Its IUPAC name is 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
PubChem CID59198333
Molecular FormulaC20H25N5
Molecular Weight335.46 g/mol
Exact Mass335.21
IUPAC Name5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine
SMILESNc1cccc(C#Cc2cnc(NCCCN3CCCCC3)nc2)c1
InChIInChI=1S/C20H25N5/c21-19-7-4-6-17(14-19)8-9-18-15-23-20(24-16-18)22-10-5-13-25-11-2-1-3-12-25/h4,6-7,14-16H,1-3,5,10-13,21H2,(H,22,23,24)
InChIKeyQUIPNEJCFFSVBP-UHFFFAOYSA-N
XLogP2.75
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.46
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
The IUPAC name of 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine (CID 59198333) is 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
The canonical SMILES for 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine is Nc1cccc(C#Cc2cnc(NCCCN3CCCCC3)nc2)c1.
What is the InChIKey of 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
The InChIKey is QUIPNEJCFFSVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5/c21-19-7-4-6-17(14-19)8-9-18-15-23-20(24-16-18)22-10-5-13-25-11-2-1-3-12-25/h4,6-7,14-16H,1-3,5,10-13,21H2,(H,22,23,24).
What are the key properties of 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine?
5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine has a molecular weight of 335.46 g/mol, XLogP of 2.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-aminophenyl)ethynyl]-N-(3-piperidin-1-ylpropyl)pyrimidin-2-amine is sourced from PubChem (CID 59198333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).