N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

C21H24N4O — CID 66635022

IUPACN-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C21H24N4O/c1-16(23-17(2)26)15-19-7-5-18(6-8-19)9-10-20-11-12-22-21(24-20)25-13-3-4-14-25/h5-8,11-12,16H,3-4,13-15H2,1-2H3,(H,23,26)
InChIKeyLBTPKPLPBPIRJJ-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.54
Rot. Bonds4

About N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide

N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (PubChem CID 66635022) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
PubChem CID66635022
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC NameN-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCC3)n2)cc1
InChIInChI=1S/C21H24N4O/c1-16(23-17(2)26)15-19-7-5-18(6-8-19)9-10-20-11-12-22-21(24-20)25-13-3-4-14-25/h5-8,11-12,16H,3-4,13-15H2,1-2H3,(H,23,26)
InChIKeyLBTPKPLPBPIRJJ-UHFFFAOYSA-N
XLogP2.54
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.54
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-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The IUPAC name of N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide (CID 66635022) is N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide.
What is the SMILES notation for N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The canonical SMILES for N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is CC(=O)NC(C)Cc1ccc(C#Cc2ccnc(N3CCCC3)n2)cc1.
What is the InChIKey of N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
The InChIKey is LBTPKPLPBPIRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16(23-17(2)26)15-19-7-5-18(6-8-19)9-10-20-11-12-22-21(24-20)25-13-3-4-14-25/h5-8,11-12,16H,3-4,13-15H2,1-2H3,(H,23,26).
What are the key properties of N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide?
N-[1-[4-[2-(2-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide has a molecular weight of 348.45 g/mol, XLogP of 2.54, 4 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-pyrrolidin-1-ylpyrimidin-4-yl)ethynyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 66635022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).