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

C24H24ClN5O — CID 10938974

IUPAC5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccccc1Cl
InChIInChI=1S/C24H24ClN5O/c25-21-7-2-1-4-19(21)5-3-6-20-22(28-17-29-24(20)26)10-8-18-9-11-23(27-16-18)30-12-14-31-15-13-30/h1-2,4,7,9,11,16-17H,3,5-6,12-15H2,(H2,26,28,29)
InChIKeyIACVMGFYAAPRBG-UHFFFAOYSA-N
MW433.94 g/mol
LogP3.52
Rot. Bonds5

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

5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (PubChem CID 10938974) has the molecular formula C24H24ClN5O and a molecular weight of 433.94 g/mol. Its IUPAC name is 5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
PubChem CID10938974
Molecular FormulaC24H24ClN5O
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESNc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccccc1Cl
InChIInChI=1S/C24H24ClN5O/c25-21-7-2-1-4-19(21)5-3-6-20-22(28-17-29-24(20)26)10-8-18-9-11-23(27-16-18)30-12-14-31-15-13-30/h1-2,4,7,9,11,16-17H,3,5-6,12-15H2,(H2,26,28,29)
InChIKeyIACVMGFYAAPRBG-UHFFFAOYSA-N
XLogP3.52
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The IUPAC name of 5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (CID 10938974) is 5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The canonical SMILES for 5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is Nc1ncnc(C#Cc2ccc(N3CCOCC3)nc2)c1CCCc1ccccc1Cl.
What is the InChIKey of 5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The InChIKey is IACVMGFYAAPRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O/c25-21-7-2-1-4-19(21)5-3-6-20-22(28-17-29-24(20)26)10-8-18-9-11-23(27-16-18)30-12-14-31-15-13-30/h1-2,4,7,9,11,16-17H,3,5-6,12-15H2,(H2,26,28,29).
What are the key properties of 5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine has a molecular weight of 433.94 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chlorophenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 10938974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).