6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine

C23H24N6O — CID 10905455

IUPAC6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccncc1
InChIInChI=1S/C23H24N6O/c24-23-20(3-1-2-18-8-10-25-11-9-18)21(27-17-28-23)6-4-19-5-7-22(26-16-19)29-12-14-30-15-13-29/h5,7-11,16-17H,1-3,12-15H2,(H2,24,27,28)
InChIKeyWPFBOZUZDUILJL-UHFFFAOYSA-N
MW400.49 g/mol
LogP2.26
Rot. Bonds5

About 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine

6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine (PubChem CID 10905455) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine
PubChem CID10905455
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccncc1
InChIInChI=1S/C23H24N6O/c24-23-20(3-1-2-18-8-10-25-11-9-18)21(27-17-28-23)6-4-19-5-7-22(26-16-19)29-12-14-30-15-13-29/h5,7-11,16-17H,1-3,12-15H2,(H2,24,27,28)
InChIKeyWPFBOZUZDUILJL-UHFFFAOYSA-N
XLogP2.26
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine?
The IUPAC name of 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine (CID 10905455) is 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine?
The canonical SMILES for 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine is Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccncc1.
What is the InChIKey of 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine?
The InChIKey is WPFBOZUZDUILJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O/c24-23-20(3-1-2-18-8-10-25-11-9-18)21(27-17-28-23)6-4-19-5-7-22(26-16-19)29-12-14-30-15-13-29/h5,7-11,16-17H,1-3,12-15H2,(H2,24,27,28).
What are the key properties of 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine?
6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine has a molecular weight of 400.49 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]-5-(3-pyridin-4-ylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 10905455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).