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

C25H27N5O2 — CID 10884481

IUPAC5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESCOc1ccc(CCCc2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1
InChIInChI=1S/C25H27N5O2/c1-31-21-9-5-19(6-10-21)3-2-4-22-23(28-18-29-25(22)26)11-7-20-8-12-24(27-17-20)30-13-15-32-16-14-30/h5-6,8-10,12,17-18H,2-4,13-16H2,1H3,(H2,26,28,29)
InChIKeyKKPQBEKFNNXUPR-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.87
Rot. Bonds6

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

5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (PubChem CID 10884481) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
PubChem CID10884481
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
SMILESCOc1ccc(CCCc2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1
InChIInChI=1S/C25H27N5O2/c1-31-21-9-5-19(6-10-21)3-2-4-22-23(28-18-29-25(22)26)11-7-20-8-12-24(27-17-20)30-13-15-32-16-14-30/h5-6,8-10,12,17-18H,2-4,13-16H2,1H3,(H2,26,28,29)
InChIKeyKKPQBEKFNNXUPR-UHFFFAOYSA-N
XLogP2.87
TPSA86.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The IUPAC name of 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine (CID 10884481) is 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine.
What is the SMILES notation for 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The canonical SMILES for 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is COc1ccc(CCCc2c(N)ncnc2C#Cc2ccc(N3CCOCC3)nc2)cc1.
What is the InChIKey of 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
The InChIKey is KKPQBEKFNNXUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-31-21-9-5-19(6-10-21)3-2-4-22-23(28-18-29-25(22)26)11-7-20-8-12-24(27-17-20)30-13-15-32-16-14-30/h5-6,8-10,12,17-18H,2-4,13-16H2,1H3,(H2,26,28,29).
What are the key properties of 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine?
5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine has a molecular weight of 429.52 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-methoxyphenyl)propyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine is sourced from PubChem (CID 10884481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).