N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide

C22H25N3O2 — CID 56925027

IUPACN-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(OC3CCCC3)nc2)cc1
InChIInChI=1S/C22H25N3O2/c1-16(25-17(2)26)13-19-10-7-18(8-11-19)9-12-20-14-23-22(24-15-20)27-21-5-3-4-6-21/h7-8,10-11,14-16,21H,3-6,13H2,1-2H3,(H,25,26)
InChIKeyFALDGVAXKRHLOI-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.26
Rot. Bonds5

About N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 56925027) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID56925027
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2cnc(OC3CCCC3)nc2)cc1
InChIInChI=1S/C22H25N3O2/c1-16(25-17(2)26)13-19-10-7-18(8-11-19)9-12-20-14-23-22(24-15-20)27-21-5-3-4-6-21/h7-8,10-11,14-16,21H,3-6,13H2,1-2H3,(H,25,26)
InChIKeyFALDGVAXKRHLOI-UHFFFAOYSA-N
XLogP3.26
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide (CID 56925027) is N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2cnc(OC3CCCC3)nc2)cc1.
What is the InChIKey of N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is FALDGVAXKRHLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16(25-17(2)26)13-19-10-7-18(8-11-19)9-12-20-14-23-22(24-15-20)27-21-5-3-4-6-21/h7-8,10-11,14-16,21H,3-6,13H2,1-2H3,(H,25,26).
What are the key properties of N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[2-(2-cyclopentyloxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 56925027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).